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Gaussian03 Manual

Gaussian03 Manual

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Published by Pradipta Ghosh

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Published by: Pradipta Ghosh on Apr 23, 2011
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11/08/2012

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Sections

  • IOp(1/5)
  • IOp(1/6)
  • IOp(1/7)
  • IOp(1/8)
  • IOp(1/9)
  • IOp(1/10)
  • IOp(1/11)
  • IOp(1/12)
  • IOp(1/13)
  • IOp(1/14)
  • IOp(1/15)
  • IOp(1/16)
  • IOp(1/17)
  • IOp(1/18)
  • IOp(1/19)
  • IOp(1/20)
  • IOp(1/21)
  • IOp(1/22)
  • IOp(1/23)
  • IOp(1/24)
  • IOp(1/25)
  • IOp(1/26)
  • IOp(1/27)
  • IOp(1/28)
  • IOp(1/29)
  • IOp(1/30)
  • IOp(1/32)
  • IOp(1/33)
  • IOp(1/34)
  • IOp(1/35)
  • IOp(1/36)
  • IOp(1/37)
  • IOp(1/38)
  • IOp(1/39)
  • IOp(1/40)
  • IOp(1/41)
  • IOp(1/42)
  • IOp(1/43)
  • IOp(1/44)
  • IOp(1/45)
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  • IOp(1/48)
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  • IOp(1/53)
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  • IOp(1/56)
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  • IOp(1/58)
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  • IOp(1/65)
  • IOp(1/66)
  • IOp(1/67)
  • IOp(1/70)
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  • IOp(1/72)
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  • IOp(1/78)
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  • IOp(1/88)
  • IOp(1/89)
  • IOp(1/90)
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  • IOp(1/94, 95, 96, 97, 98)
  • IOp(2/9)
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  • IOp(2/11)
  • IOp(2/12)
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  • IOp(3/7)
  • IOp(3/8)
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  • IOp(3/11)
  • IOp(3/12)
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  • IOp(3/14)
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  • IOp(3/23)
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  • IOp(3/53)
  • IOp(3/54)
  • IOp(3/55)
  • IOp(3/56)
  • IOp(3/57)
  • IOp(3/58)
  • IOp(3/59)
  • IOp(3/60)
  • IOp(3/61)
  • IOp(3/62)
  • IOp(3/63)
  • IOp(3/64)
  • IOp(3/65)
  • IOp(3/66)
  • IOp(3/67)
  • IOp(3/70)
  • IOp(3/71)
  • IOp(3/72)
  • IOp(3/73)
  • IOp(3/74)
  • IOp(3/75)
  • IOp(3/76)
  • IOp(3/77)
  • IOp(3/78)
  • IOp(3/79)
  • IOp(3/80)
  • IOp(3/81)
  • IOp(3/82)
  • IOp(3/83)
  • IOp(3/84)
  • IOp(3/85)
  • IOp(3/86)
  • IOp(3/87)
  • IOp(3/88)
  • IOp(3/89)
  • IOp(3/90)
  • IOp(3/91)
  • IOp(3/92)
  • IOp(3/93)
  • IOp(3/94)
  • IOp(3/95)
  • IOp(3/96)
  • IOp(3/97)
  • IOp(3/98)
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  • IOp(3/102)
  • IOp(3/103)
  • IOp(3/104)
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  • IOp(4/5)
  • IOp(4/6)
  • IOp(4/7)
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  • IOp(4/9)
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  • IOp(4/13)
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  • IOp(4/17)
  • IOp(4/18)
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  • IOp(4/28)
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  • IOp(4/31)
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  • IOp(4/43)
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  • IOp(5/5)
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  • IOp(5/8)
  • IOp(5/9)
  • IOp(5/10)
  • IOp(5/11)
  • IOp(5/12)
  • IOp(5/13)
  • IOp(5/14)
  • IOp(5/15)
  • IOp(5/16)
  • IOp(5/17)
  • IOp(5/18)
  • IOp(5/19)
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  • IOp(5/22)
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  • IOp(5/28)
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  • IOp(5/30)
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  • IOp(5/32)
  • IOp(5/33)
  • IOp(5/34)
  • IOp(5/35)
  • IOp(5/36)
  • IOp(5/37)
  • IOp(5/38)
  • IOp(5/39)
  • IOp(5/40)
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  • IOp(5/50)
  • IOp(5/51)
  • IOp(5/52)
  • IOp(5/53)
  • IOp(5/55)
  • IOp(5/56)
  • IOp(5/57)
  • IOp(5/59)
  • IOp(5/60-62)
  • IOp(5/63)
  • IOp(5/64)
  • IOp(5/65)
  • IOp(5/70)
  • IOp(5/71)
  • IOp(5/73)
  • IOp(5/74)
  • IOp(5/75-78)
  • IOp(5/79)
  • IOp(5/80)
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  • IOp(6/15)
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  • IOp(6/17)
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  • IOp(6/30)
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  • IOp(6/35)
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  • IOp(6/39)
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  • IOp(6/57)
  • IOp(6/58)
  • IOp(6/59)
  • IOp(6/60-62)
  • IOp(6/63)
  • IOp(6/64)
  • IOp(6/65)
  • IOp(6/70)
  • IOp(6/71)
  • IOp(6/72)
  • IOp(6/73)
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  • IOp(7/6)
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  • IOp(7/12)
  • IOp(7/13)
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  • IOp(7/15)
  • IOp(7/16)
  • IOp(7/18)
  • IOp(8/5)
  • IOp(8/6)
  • IOp(8/7)
  • IOp(8/8)
  • IOp(8/9)
  • IOp(8/10)
  • IOp(8/11)
  • IOp(8/12)
  • IOp(8/13)
  • IOp(8/14)
  • IOp(8/15)
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  • IOp(9/5)
  • IOp(9/6)
  • IOp(9/7)
  • IOp(9/8)
  • IOp(9/9)
  • IOp(9/10)
  • IOp(9/11)
  • IOp(9/12)
  • IOp(9/13)
  • IOp(9/14)
  • IOp(9/15)
  • IOp(9/16)
  • IOp(9/17)
  • IOp(9/18)
  • IOp(9/19)
  • IOp(9/20)
  • IOp(9/21)
  • IOp(9/22)
  • IOp(9/23)
  • IOp(9/25)
  • IOp(9/26)
  • IOp(9/27)
  • IOp(9/28)
  • IOp(9/30)
  • IOp(9/31)
  • IOp(9/36)
  • IOp(9/37)
  • IOp(9/38)
  • IOp(9/40)
  • IOp(9/41)
  • IOp(9/42)
  • IOp(9/43)
  • IOp(9/44)
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  • IOp(9/46)
  • IOp(9/47)
  • IOp(9/48)
  • IOp(9/49)
  • IOp(10/5)
  • IOp(10/6)
  • IOp(10/7)
  • IOp(10/8)
  • IOp(10/9)
  • IOp(10/10)
  • IOp(10/11)
  • IOp(10/13)
  • IOp(10/14)
  • IOp(10/15)
  • IOp(10/16)
  • IOp(10/17)
  • IOp(10/18)
  • IOp(10/19)
  • IOp(10/20)
  • IOp(10/21)
  • IOp(10/22)
  • IOp(11/5)
  • IOp(11/6)
  • IOp(11/7)
  • IOp(11/8)
  • IOp(11/9)
  • IOp(11/10)
  • IOp(11/11)
  • IOp(11/12)
  • IOp(11/13)
  • IOp(11/14)
  • IOp(11/15)
  • IOp(11/16)
  • IOp(11/17)
  • IOp(11/18)
  • IOp(11/19)
  • IOp(11/20)
  • IOp(11/21)
  • IOp(11/22)
  • IOp(11/23)
  • IOp(11/24)
  • IOp(11/26)
  • IOp(11/27)
  • IOp(11/28)
  • IOp(11/29)
  • IOp(11/30)
  • IOp(11/31)
  • IOp(11/32)
  • IOp(11/33)

Gaussian 03 IOps Reference

From: http://www.gaussian.com/iops.htm

Nov. 15 2005

Index
Overlay 1 IOp(1/5) IOp(1/6) IOp(1/7) IOp(1/8) IOp(1/9) IOp(1/10) IOp(1/11) IOp(1/12) IOp(1/13) IOp(1/14) IOp(1/15) IOp(1/16) IOp(1/17) IOp(1/18) IOp(1/19) IOp(1/20) IOp(1/21) IOp(1/22) IOp(1/23) IOp(1/24) IOp(1/25) IOp(1/26) IOp(1/27) IOp(1/28) IOp(1/29) IOp(1/30) IOp(1/32) IOp(1/33) IOp(1/34) IOp(1/35) 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 7 8 8 9 9 9 9 9

IOp(1/36) IOp(1/37) IOp(1/38) IOp(1/39) IOp(1/40) IOp(1/41) IOp(1/42) IOp(1/43) IOp(1/44) IOp(1/45) IOp(1/46) IOp(1/47) IOp(1/48) IOp(1/49) IOp(1/52) IOp(1/53) IOp(1/54) IOp(1/55) IOp(1/56) IOp(1/57) IOp(1/58) IOp(1/59) IOp(1/60) IOp(1/61) IOp(1/62) IOp(1/63) IOp(1/64) IOp(1/65) IOp(1/66) IOp(1/67) IOp(1/70) IOp(1/71) IOp(1/72)

10 10 10 10 11 11 11 11 12 12 12 13 13 13 13 13 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 17 17
i

95. 104) IOp(1/105) IOp(1/106) IOp(1/107) IOp(1/108) IOp(1/109) IOp(1/110) IOp(1/111) IOp(1/112) IOp(1/113) IOp(1/114) Overlay 2 ii 18 18 18 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 23 23 23 23 24 24 24 24 24 25 IOp(2/9) IOp(2/10) IOp(2/11) IOp(2/12) IOp(2/13) IOp(2/14) IOp(2/15) IOp(2/16) IOp(2/17) IOp(2/18) IOp(2/19) IOp(2/20) IOp(2/29) IOp(2/30) IOp(2/40) IOp(2/41) Overlay 3 IOp(3/5) IOp(3/6) IOp(3/7) IOp(3/8) IOp(3/9) IOp(3/10) IOp(3/11) IOp(3/12) IOp(3/13) IOp(3/14) IOp(3/15) IOp(3/16) IOp(3/17) IOp(3/18) IOp(3/19) IOp(3/20) 25 25 25 25 26 26 26 27 27 27 27 27 28 28 28 28 29 29 30 31 32 32 32 34 34 34 34 35 35 35 36 36 36 . 103.IOp(1/73) IOp(1/74) IOp(1/75) IOp(1/76) IOp(1/77) IOp(1/78) IOp(1/79) IOp(1/80) IOp(1/81) IOp(1/82) IOp(1/83) IOp(1/84) IOp(1/85) IOp(1/86) IOp(1/87) IOp(1/88) IOp(1/89) IOp(1/90) IOp(1/91) IOp(1/92) IOp(1/94. 96. 97. 98) IOp(1/101. 102.

IOp(3/21) IOp(3/22) IOp(3/23) IOp(3/24) IOp(3/25) IOp(3/26) IOp(3/27) IOp(3/28) IOp(3/29) IOp(3/30) IOp(3/31) IOp(3/32) IOp(3/33) IOp(3/34) IOp(3/35) IOp(3/36) IOp(3/37) IOp(3/38) IOp(3/39) IOp(3/40) IOp(3/41) IOp(3/42) IOp(3/43) IOp(3/44) IOp(3/45) IOp(3/46) IOp(3/47) IOp(3/48) IOp(3/49) IOp(3/51) IOp(3/52) IOp(3/53) IOp(3/54) 36 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 40 40 40 40 40 41 41 42 42 42 42 43 44 44 44 44 45 IOp(3/55) IOp(3/56) IOp(3/57) IOp(3/58) IOp(3/59) IOp(3/60) IOp(3/61) IOp(3/62) IOp(3/63) IOp(3/64) IOp(3/65) IOp(3/66) IOp(3/67) IOp(3/70) IOp(3/71) IOp(3/72) IOp(3/73) IOp(3/74) IOp(3/75) IOp(3/76) IOp(3/77) IOp(3/78) IOp(3/79) IOp(3/80) IOp(3/81) IOp(3/82) IOp(3/83) IOp(3/84) IOp(3/85) IOp(3/86) IOp(3/87) IOp(3/88) IOp(3/89) 45 45 45 45 45 46 46 46 46 46 46 47 47 47 47 48 48 48 49 49 50 50 50 50 51 51 51 51 51 52 52 52 52 iii .

IOp(3/90) IOp(3/91) IOp(3/92) IOp(3/93) IOp(3/94) IOp(3/95) IOp(3/96) IOp(3/97) IOp(3/98) IOp(3/99) IOp(3/100) IOp(3/101) IOp(3/102) IOp(3/103) IOp(3/104) IOp(3/105) IOp(3/106) Overlay 4 IOp(4/5) IOp(4/6) IOp(4/7) IOp(4/8) IOp(4/9) IOp(4/10) IOp(4/11) IOp(4/13) IOp(4/14) IOp(4/15) IOp(4/16) IOp(4/17) IOp(4/18) IOp(4/19) IOp(4/20) iv 53 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 57 57 57 58 58 58 59 59 60 60 60 60 60 61 61 61 IOp(4/21) IOp(4/22) IOp(4/23) IOp(4/24) IOp(4/25) IOp(4/26) IOp(4/28) IOp(4/29) IOp(4/31) IOp(4/33) IOp(4/34) IOp(4/35) IOp(4/36) IOp(4/37) IOp(4/38) IOp(4/43) IOp(4/44) IOp(4/45) IOp(4/46) IOp(4/47) IOp(4/48) IOp(60-62) IOp(4/63) IOp(4/64) IOp(4/65) IOp(4/66) IOp(4/67) IOp(4/68) IOp(4/69) IOp(4/71) IOp(4/72) IOp(4/80) IOp(4/81) 61 62 62 62 62 63 63 63 63 63 63 64 64 64 64 64 64 65 65 65 65 65 66 66 66 66 66 67 67 67 67 67 68 .

IOp(4/82) IOp(4/110) Overlay 5 IOp(5/5) IOp(5/6) IOp(5/7) IOp(5/8) IOp(5/9) IOp(5/10) IOp(5/11) IOp(5/12) IOp(5/13) IOp(5/14) IOp(5/15) IOp(5/16) IOp(5/17) IOp(5/18) IOp(5/19) IOp(5/20) IOp(5/21) IOp(5/22) IOp(5/23) IOp(5/24) IOp(5/25) IOp(5/26) IOp(5/27) IOp(5/28) IOp(5/29) IOp(5/30) IOp(5/31) IOp(5/32) IOp(5/33) IOp(5/34) 68 68 69 69 70 70 71 71 72 72 72 72 73 74 74 75 76 76 77 77 77 78 78 78 78 79 79 79 79 80 80 80 80 IOp(5/35) IOp(5/36) IOp(5/37) IOp(5/38) IOp(5/39) IOp(5/40) IOp(5/41) IOp(5/42) IOp(5/43) IOp(5/45) IOp(5/47) IOp(5/48) IOp(5/49) IOp(5/50) IOp(5/51) IOp(5/52) IOp(5/53) IOp(5/55) IOp(5/56) IOp(5/57) IOp(5/55-58) IOp(5/59) IOp(5/60-62) IOp(5/63) IOp(5/64) IOp(5/65) IOp(5/70) IOp(5/71) IOp(5/73) IOp(5/74) IOp(5/75-78) IOp(5/79) IOp(5/80) 81 81 81 81 81 82 82 83 83 83 83 83 84 84 84 84 85 85 85 85 85 86 86 86 86 87 87 87 87 87 88 88 88 v .

IOp(5/81) IOp(5/82) IOp(5/83) IOp(5/84) IOp(5/85) IOp(5/86) IOp(5/87) IOp(5/88) IOp(5/89) IOp(5/90) IOp(5/91) IOp(5/92) IOp(5/93) IOp(5/94) IOp(5/95) IOp(5/96) IOp(5/97) IOp(5/98) IOp(5/99) IOp(5/100) IOp(5/101) IOp(5/102) Overlay 6 IOp(6/15) IOp(6/16) IOp(6/17) IOp(6/18) IOp(6/19) IOp(6/20) IOp(6/21) IOp(6/22) IOp(6/23) IOp(6/24) vi 88 88 89 89 89 89 90 90 90 90 90 90 91 92 92 92 93 93 93 93 94 94 95 95 96 96 96 96 96 97 97 97 97 IOp(6/25) IOp(6/26) IOp(6/27) IOp(6/28) IOp(6/29) IOp(6/30) IOp(6/31) IOp(6/32) IOp(6/35) IOp(6/36) IOp(6/37) IOp(6/38) IOp(6/39) IOp(6/40) IOp(6/41) IOp(6/42) IOp(6/43) IOp(6/44) IOp(6/45) IOp(6/46) IOp(6/47) IOp(6/48) IOp(6/49) IOp(6/51) IOp(6/52) IOp(6/53) IOp(6/54) IOp(6/55) IOp(6/56) IOp(6/57) IOp(6/58) IOp(6/59) IOp(6/60-62) 98 98 98 98 98 99 99 99 99 100 100 100 101 101 101 102 102 102 102 102 103 103 103 103 103 104 104 104 104 104 104 105 105 .

IOp(6/63) IOp(6/64) IOp(6/65) IOp(6/70) IOp(6/71) IOp(6/72) IOp(6/73) IOp(6/74) IOp(6/75) IOp(6/76) IOp(6/77) IOp(6/78) IOp(6/79) IOp(6/80) IOp(6/81) IOp(6/82) Overlay 7 IOp(7/6) IOp(7/7) IOp(7/8) IOp(7/9) IOp(7/10) IOp(7/11) IOp(7/12) IOp(7/13) IOp(7/14) IOp(7/15) IOp(7/16) IOp(7/18) IOp(7/25) IOp(7/28) IOp(7/29) IOp(7/30) 105 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 109 109 109 109 109 110 110 110 110 111 111 111 111 112 112 112 112 IOp(7/31) IOp(7/32) IOp(7/40) IOp(7/41) IOp(7/42) IOp(7/43) IOp(7/44) IOp(7/45) IOp(7/52) IOp(7/53) IOp(7/60-62) IOp(7/63) IOp(7/64) IOp(7/65) IOp(7/70) IOp(7/71) IOp(7/72) IOp(7/74) IOp(7/75) IOp(7/76) IOp(7/77) IOp(7/87) Overlay 8 IOp(8/5) IOp(8/6) IOp(8/7) IOp(8/8) IOp(8/9) IOp(8/10) IOp(8/11) IOp(8/12) IOp(8/13) IOp(8/14) 112 113 113 113 113 113 114 114 114 114 114 115 115 115 115 115 115 116 116 116 116 116 117 117 117 117 117 117 118 119 119 119 119 vii .

IOp(8/15) IOp(8/16) IOp(8/17) IOp(8/18) IOp(8/19) IOp(8/20) IOp(8/22) IOp(8/27) IOp(8/28) IOp(8/29) IOp(8/30) IOp(8/31) IOp(8/32) IOp(8/35) IOp(8/36) IOp(8/38) IOp(8/39) IOp(8/40) IOp(8/41) IOp(8/42) IOp(8/43) IOp(8/44) IOp(8/45) IOp(8/46) IOp(8/47) Overlay 9 IOp(9/5) IOp(9/6) IOp(9/7) IOp(9/8) IOp(9/9) IOp(9/10) IOp(9/11) viii 119 120 120 120 120 120 121 121 121 121 122 122 122 122 122 123 123 123 123 123 124 124 124 124 125 126 126 126 126 127 127 127 128 IOp(9/12) IOp(9/13) IOp(9/14) IOp(9/15) IOp(9/16) IOp(9/17) IOp(9/18) IOp(9/19) IOp(9/20) IOp(9/21) IOp(9/22) IOp(9/23) IOp(9/25) IOp(9/26) IOp(9/27) IOp(9/28) IOp(9/30) IOp(9/31) IOp(9/36) IOp(9/37) IOp(9/38) IOp(9/40) IOp(9/41) IOp(9/42) IOp(9/43) IOp(9/44) IOp(9/45) IOp(9/46) IOp(9/47) IOp(9/48) IOp(9/49) IOp(9/60-62) IOp(9/70) 128 128 128 129 129 129 129 130 130 130 130 130 131 131 132 132 132 132 132 132 133 133 133 134 134 134 135 135 135 135 135 136 136 .

IOp(9/71) IOp(9/72) IOp(9/73) IOp(9/74) IOp(9/75) IOp(9/81) IOp(9/82) IOp(9/83) IOp(9/84) IOp(9/85) IOp(9/86) Overlay 10 IOp(10/5) IOp(10/6) IOp(10/7) IOp(10/8) IOp(10/9) IOp(10/10) IOp(10/11) IOp(10/13) IOp(10/14) IOp(10/15) IOp(10/16) IOp(10/17) IOp(10/18) IOp(10/19) IOp(10/20) IOp(10/21) IOp(10/22) IOp(10/28) IOp(10/29) IOp(10/30) IOp(10/31) 136 136 136 136 136 137 137 137 137 137 138 139 139 139 140 140 140 140 140 140 141 141 141 141 142 142 142 142 143 143 143 143 143 IOp(10/32) IOp(10/45) IOp(10/46) IOp(10/47) IOp(10/48) IOp(10/60-62) IOp(10/63) IOp(10/72) IOp(10/73) IOp(10/74) IOp(10/75) IOp(10/76) IOp(10/77) IOp(10/78) IOp(10/79) Overlay 11 IOp(11/5) IOp(11/6) IOp(11/7) IOp(11/8) IOp(11/9) IOp(11/10) IOp(11/11) IOp(11/12) IOp(11/13) IOp(11/14) IOp(11/15) IOp(11/16) IOp(11/17) IOp(11/18) IOp(11/19) IOp(11/20) IOp(11/21) 144 144 144 144 145 145 145 145 145 146 146 146 146 146 147 148 148 148 148 148 148 149 149 149 150 150 150 150 151 151 151 151 151 ix .

IOp(11/22) IOp(11/23) IOp(11/24) IOp(11/26) IOp(11/27) IOp(11/28) IOp(11/29) IOp(11/30) IOp(11/31) IOp(11/32) IOp(11/33) IOp(11/39) IOp(11/40) IOp(11/41) IOp(11/42) IOp(11/43) IOp(11/45) IOp(11/46) IOp(11/53) IOp(11/60-62) IOp(11/63) IOp(11/70) IOp(11/71) IOp(11/75) Overlay 9999 IOp(9999/5) IOp(9999/6) IOp(9999/7) IOp(9999/8) IOp(9999/9) IOp(9999/10) IOp(9999/11) IOp(9999/12) x 152 152 152 152 152 152 153 153 153 153 154 154 154 154 154 155 155 155 155 155 155 156 156 156 157 157 157 157 158 158 158 158 159 IOp(9999/13) IOp(9999/14) IOp(9999/15) IOp(9999/16) IOp(9999/17) IOp(9999/18) IOp(9999/33) 159 159 159 159 159 159 160 .

0003 HARTREE/BOHR OR RADIAN CONVF = N*10**-6 L116. L105. IOp(1/8) L103. Default value for single-points: 10**-5 in L116. L103. L114) N NSTEP = N IOp(1/7) L103. L105.NVar+20) (L113. L107. L114: CONVERGENCE ON THE FIRST DERIVATIVE AND ESTIMATED DISPLACEMENT FOR THE OPTIMIZATION RMS FIRST DERIVATIVE .NVAR+10) (L102. 10**-N. CONVX=4*CONVF -1 0 N ConvF = 1/600 HARTREE/BOHR OR RADIAN CONVF = 0. L113.Overlay 1 IOp(1/5) L103 MODE OF OPTIMIZATION 0 1 N FIND LOCAL MINIMUM FIND A SADDLE POINT FIND A STATIONARY POINT ON THE ENERGY SURFACE WITH N NEGATIVE EIGENVALUES OF THE 2ND DERIVATIVE MATRIX L107: MODE OF SEARCH 0 1 LOCATE THE MAXIMUM IN THE LST PATH. IOp(1/6) L102. L114: MAXIMUM NUMBER OF STEPS (OR NUMBER OF STEPS FOR AN LST SCAN). L109.LT. 10**-7 in L117. L112: MAXIMUM STEP SIZE ALLOWED DURING OPT. L109. SCAN THE LST PATH. L112. CONFV. RMS EST. L109. L109) = Min(40. L105. L113. 1 . DISPLACEMENT . L112.LT. L112) = Min(20. 0 NSTEP = Max(20. L117: Convergence on electric field/charges -1 0 N Default value for optimizations: 10**-7.NVAR+10) (L103.

L114). eqns. 1000 2000 3000 4000 N0000 10000 20000 Apprx. Number of small steps per ABM step to be used in starting ABM and when "slow down" is needed Which approximation to make. Apprx. NO. default 0. III . Default is to use density. = 0. L121: Time step. Yes.Do III and Allow Surface To "Relax" in Solution if no spheres Whether to evaluate densities using orbitals or density matrix. L117: Whether to delete points which are too close together: 0 2 No . 0 1 2 00 10 20 Whether to update trust radius (DXMaxT. No. = 0. Read or CalcFC). N DXMAXT = 0.Do Self-Polarization and Compensation.). IV . no for TS. Search. N*0. 0 1 YES.01 * N L117: General control. L107: WHETHER TO MAINTAIN SYMMETRY ALONG THE SEARCH PATH.Do-Self Polarization. Which type of basin to use to partition the density isosurface. But No Compensation. scale for transition states. 0 1 2 3 4 N0 N00 N000 surface. Default is 4. Default is 4 GradVne GradRho Don't Use Basins. Use density. Default is III for Tomasi (interlocking spheres) and IV for general for the grad RHO or Vne trajectories. max is 9. Use only the Center of NuclearCharge Use Interlocking Spheres Order of Adam's-Bashforth-Moulton (ABM) predictor-corrector method to use in solving diff. Estm or UnitFC).1 IOp(1/9) L103: Use of Trust radius. in ABM. I .2 Bohr or Radian (L105). Default is 5. = 0. Apprx.0001 fs. Whether to scale or search the sphere when reducing the step size to the trust radius (Default Scale.3 Bohr or Radian (L113. II . Use MOs. default Yes). Default is Yes for minima.1 BOHR OR RADIAN (L103.0 DXMAXT = 0. search for minima.3 Bohr or Radian (L103.Don't Do Self-Polarization or "Compensation" Apprx.

coordinates.F20. (not valid for L109). Estimate force constants using valence force field.6) (L103 only). TEST. BOMB THE JOB IF THE SECOND SECOND DERIVATIVE MATRIX HAS THE WRONG NUMBER OF NEGATIVE EIGENVALUES. Use semiempirical force constants. How close to get to the isosurface in search.05 Angstroms) Yes.001) Step size for ABM method in Trudge for isodensity method. Second derivative matrix calculated analytically.J. L114: Input of initial Hessian: All values must be in atomic units (Hartree. using a default criteria (0.J).8) from input stream. L117: Scaling Factor for Determining Overlaps of VDW atoms -1 0 N Turn off scaling Default is 1. Read cartesian forces and force constants from the checkpoint file are convert to internal Read cartesian forces followed by cartesian force constants (both in format 6F12. 0 1 2 3 4 5 6 7 8 9 10 Use defaults (not valid for L109).J). L113. Read ((FC(I. L105.J=1. DON'T TEST. Bohr.I=1. 0 1 2 DEFAULT (TEST for z-matrix or cartesian TS but not for LST/QST or for minimum). and radians). Read from checkpoint file in internal coordinates. L109. End with a blank card. (5I3.I).FC(I. 3 .NVAR) (8F10. Use unit matrix throughout.0) (L103 only).1 -N 0 N Yes. using a (10**-N Angstroms) criteria. Approx 1.000 + N*(0. IOp(1/11) L103: TEST OF CURVATURE. followed by a blank line. Read I.0D-6 (N=20) 2.0**-N L121: Whether to read in initial velocities: 0 1 2 3 Default (same as 1) Generate random initial velocity Read in initial cartesian velocity (Bohr/sec) Read in initial MW cartesian velocity (sqrt(amu)*Bohr/sec) IOp(1/10) L103.010 1. only recognized by 103). L112. Use unit matrix (default for L105.

1 for minima). L121: Multi-time step parameter (NDtrC. number of bad steps to allow before attempting a linear minimization (i. D2Corr (BFGS) D2Corr (Bofill Powell+MS for transition states). Powell (not in L103). only in L103 and L115). otherwise BFGS).. only in L103 and L115).L115: Type of Hessian Update: 0 1 2 3 4 5 6 7 8 9 Default (9 for L103 minimization. no quadratic step). Powell for L113 and L114). IOp(1/15) L103. D2Corr (Old. 7 for L103 TS. D2Corr and L115.L114. D2Corr (No update.L109: ABORT IF DERIVATIVES TOO LARGE -1 or 0 N No force test at all. use initial Hessian). FMAXT = 0. 0 N Default (0 for TS.NDtrP) 0 NN MM00 No multi-time stepping Iterate density constraints NN times per step Do gradient once every MM steps IOp(1/14) L103: Max. safeguarding positive definateness (not inL103 or L115) D2Corr (New. D2Corr (New if energy rises.e. BFGS (not in L103) BFGS.L113.linear only starts with the N+1st. Allow N -.0 N 0.1/N IOp(1/12) L103: OPTIMIZATION CONTROL PARAMETERS 0 1 USE DEFAULT VALUES READ IN NEW VALUES FOR ALL PARAMETERS (SEE INITBS) IOp(1/13) L103.05 (N=2) 0.1 * N 4 .

AND PROCESSING CONTINUES. done in L402. Skip MM atoms in internal coordinate definitions and do microiterations the new way. Skip MM atoms in internal coordinate definitions and do microiterations the old way. Do full optimization in pruned distance matrix coords. Default (2000000). 0 1 10 20 30 40 50 100 1000 2000 3000 10000 20000 100000 0000000 1000000 2000000 3000000 4000000 Proceed normally Second derivatives will be computed as directed on the variable definition cards. in L103. SIMMILAR TO IOp(16) 0 N EIGMIN = 0. Microiterations for pure MM. Read the AddRedundant input section for each structure. Do optimization in Z-matrix coordinates.1 * N IOp(1/17) L103. No optimization Do optimization in cartesian coordinates.0001 EIGMIN = 1. in L120. 0 N EIGMAX = 25. IOp(1/19) L103: SEARCH SELECTION 5 . THE SIZE OF THE EIGENVALUE IS REDUCED TO THE MAXIMUM.L114: MINIMUM ALLOWABLE MAGNITUDE OF THE EIGENVALUES OF THE SECOND DERIVATIVE MATRIX. IF THE LIMIT IS EXCEEDED. Do full optimization in redundant internal coord. will occur.L113. Do not define H-bonds Define H-bonds with no related coordinates (default) Define H-bonds and related coordinates Reduce the number of redundant internals Define all redundant internals Old definition of redundant internals.L114: MAXIMUM ALLOWABLE MAGNITUDE OF THE EIGENVALUESOF THE SECOND DERIVATIVE MATRIX.L113.0 HARTREE / BOHR**2 OR RADIAN**2 EIGMAX = 0. Include MM atoms in internal coordinate definitions (no microiterations). / N IOp(1/18) L103: Coordinate system. Do full optimization in redundant internal coords with large molecular tools.IOp(1/16) L103.

Read in a re-ordering vector from the input. First-order simultaneous optimization. THESE INCLUDE FMAXT. RFO without linear. STEEPEST DESCENT AND LINEAR ONLY WHEN ESSENTIAL. L115: KIND OF SEARCH: 0 1 6 BOTH DIRECTIONS AND GENERATE SEARCH VECTOR FORWARD DIRECTION AND GENERATE S. L109. L106. No linear search. IOp(1/22) L107: Whether to reorder coordinates for maximum coincidence. RFO and linear. L108. LINEAR AND STEEPEST DESCENT. EIGMAX AND EIGMIN.L113. RFO if not.0 2 3 4 5 6 7 8 9 10 11 13 Default (same as 6). Quadratic if curvature is correct. EXPERT MODE: CERTAIN CUTOFFS USED TO CONTROL THE OPTIMIZATION WILL BE RELAXED. GDIIS and linear GDIIS only. VECTOR . DXMAXT. L110: INPUT UNITS 0 1 2 3 ANGSTROMS DEGREES BOHRS BOHRS DEGREES RADIANS ANGSTROMS RADIANS IOp(1/21) L103. RFO if not. Newton-Raphson and linear. Quadratic if curvature is correct.L114: Search Selection: 0 1 P-RFO OR RFO STEP ONLY (DEFAULT) P-RFO OR RFO STEP FOR "WRONG" HESSIAN OTHERWISE NEWTON-RAPHSON IOp(1/20) L101. 0 1 NORMAL MODE.L114: EXPERT SWITCH. 0 1 2 Yes. Newton-Raphson only. Linear as usual. L113. Assume reactant order equals product order.

VECTOR 8F10. 0 1 2 Default (Yes). VECTOR BOTH DIRECTIONS AND GENERATE S. Yes. VECTOR FORWARD DIRECTION AND READ S. IOp(1/26) Accuracy of function being optimized: -NNMM Energy 10**-(NN). VECTOR 8F10.2 3 4 5 6 7 BACKWARD DIRECTION AND GENERATE S. Yes. gradient 1.6 BOTH DIRECTIONS AND READ S. No.d-4) Fine grid accuracy for DFT (Energy 1. -1 0 1 2 3 Read in values Default (same as 1).d-7. Energy + Forces + Force constants IOp(1/24) Whether to round tetrahedral angles.001 degree.6 FORWARD DIRECTION AND READ S. Normal accuracy for HF (energy and gradient both 1.6 BACKWARD DIRECTION AND READ S.d-5. 1000*I+100*J+10*K+L) 7 . round angles within 0. gradient 1.d-7). Standard grid accuracy for DFT (Energy 1.6 IOp(1/23) L112: Derivative availability. VECTOR 8F10. the field in /Gen/ must be cleared each time. VECTOR 8F10. Gradient 10**-(MM). IOp(1/25) Wether SCRF is used with numerical polarizability: 0 1 No. Energy + Forces. 0 1 2 Energy only.d-6) IOp(1/27) = IJKL (i.e.

Default. of the two redundant coordinates are taken as the redundant coords for the TS. K = 1-9 J = 1 J = 2 J = 3 J = 4 I = 0-9 Interpolation of initial guess of TS between R and P (TS=0. charge and multiplicity. Default (same as 100). but read new values for some variables from the input .1*J*R + 0.1*(10-J)*P. The union without QST. Do not abort job if model builder generates a z-matrix with too many variables. R and P are used to guide the QST optimization of the TS. 7 10 000 100 200 1000 2000 8 Get all input (title. default QSTrad = 0.g. By model builder. Normal (6 or 5 for linear molecules).Transition state searching using QST and redundant internal coordinates L= 0. the first one is the reactant. model A. The third one is the initial guess of the transition structure. L= 3 TS.05) Input 3 structures. model B. The values of the TS coord are estimated by interpolating the sturcture of R and P. Print details of the model building process. Set all optimization flags to optimize. IOp(1/29) L101: SPECIFICATION OF NUCLEAR CENTERS 0 1 2 3 4 5 6 stream.1 L= 2 Input one structure.01*I. either initial guess of the minimizing structure or transition structure Input 2 structures. The first one is reactant the second one is the product. Get Z-matrix from the checkpoint file. N. Abort job if model builder generates a z-matrix with too many variables. GET Z-MATRIX AND VARIABLES FROM THE CHECKPOINT FILE. same as -1. QSTRad = 0. BY Z-MATRIX BY DIRECT COORDINATE INPUT (must set IOp(29) in L202). Read optimization flags in format 50L1 after the z-matrix. the second one is the product. R and P are used to guide the QST optimization of the IOp(1/28) L103: Number of translations and rotations to remove during redundant coordinate transformations: -2 -1 0 N 0. GET CARTESIAN COORDINATES ONLY FROM THE CHECKPOINT FILE. structure) from the checkpoint file. default J=5) LST constraint in internals QST constraint in internals LST constraint in distance matrix space QST constraint in distance matrix space Control parameters for climbing phase of QST (e. By model builder.

Generate a symbolic z-matrix using all Cartesians if none is present on the checkpoint file (a Same as one.3000 4000 5000 00000 10000 20000 100000 200000 Purge flags except the frozen variables. Default. 0 1 YES NO IOp(1/32) TITLE CARD PUNCH CONTROL. 9 . Rebuild the coordinate system. same as 10000. Do not retain symbolic constants. PUNCH. It also suppresses error termination on large gradients. but retain the redudant internal coordinate definitions. hack to make IRCs work with Cartesian input). IOp(1/33) L101: L102 L103 L106 L109 L110 L113 L114 0 1 OFF ON DEBUG PRINT IOp(1/34) L101 L102 L103: DEBUG + DUMP PRINT 0 1 OFF ON IOp(1/35) RESTART (L102-L112). 0 1 DON'T PUNCH. Mark Z-matrix constants as frozen variables rather than wired-in constants. (2+3) Purge all flags but keep the coordinate definition. IOp(1/30) L103: ARE THE READ-WRITE FILES TO BE UPDATED? THIS OPTION IS SET FOR THE LAST CALL TO 103 IN FREQUENCY CALCULATIONS IN ORDER TO PRESERVE THE VALUES OF THE VARIABLES FOR ARCHIVING.

In L106: differentiate Nth derivatives once. SUPPRESS CHECKPOINTING.005 A in L109. L109. L108.01 Angstrom in L110. In L103: Initial entry of guided optimization using N levels. FIRST POINT OF A RESTART. N0 000 100 200 Continuation of run. FROM THE CHECKPOINT FILE. WAVEFUNCTION. L109. 0. L110. Read stepsize (up to 2 for L106. DELETE THE D2E FILE AND THE BUCKETS AND TRUNCATE THE READ/WRITE FILES. 10 . and L112 but not L102. (L106. GET GEOMETRY. 1 for others). ET.001 Angstroms in L106. L111). IOp(1/38) Entry control option (currently only by L106. 0 N -1 -N>1 Use internal default (0. IOp(1/37) D2E CLEANUP (obsolete) 0 1 NO CLEANUP. and L105).0001*N atomic units everywhere.0001*N (angstroms in L106. THIS IS THE LAST POINT AT WHICH ANALYTIC SECOND DERIVATIVES WILL BE DONE. In L106: differentiate wrt electric field. au in L111). In L106: differentiate wrt field and nuclear. In L106: differentiate wrt nuclear coordinates. free-format. 0. IOp(1/39) Step size control for numerical differentiation. L103. L110. 0 1 NORMAL CHECKPOINT OF OPTIMIZATION. Use step-size of 0. Initial entry. L109. L110.0 1 NORMAL OPTIMIZATION. L111. L107. electric field au in L111). 0. IOp(1/36) CHECKPOINT. 0 1 N>1 . In L110 and L111: differentiate energy N times. Path step size in L115.001 Use step-size of 0.

0 N 1. L114: Hessian recalculation. IOp(1/41) Step number of optimization from which to take geometry. terminated Read in replacment radii for selected atoms as pairs (I.0D-10 1. Recalculation the Hessian every N steps. Read in replacement radii for selected atom types as pairs (IAn. execpt for CalcAll. Default is 6.IOp(1/40) L113. Initial 11 by a blank line.0. centers will be on atoms Read-in centers and radii on cards Force Merz-Kollman radii (Default) Force CHELP (Francl) recommended radii.0D-N IOp(1/43) L116: Extent of Reaction Field. terminated by a blank line. -1 for the initial geometry IOp(1/42) L103.Rad) or (Symbol. . Read from checkpoint file. L116: Whether to read initial E-field: 0 1 2 Start with 0. L117: Cutoff to be used in evaluating densities. Read from input stream. Force CHELPG (Breneman) recommended radii. 0 1 2 3 Dipole Quadrupole Octapole Hexadecapole L117: How to define Radii 0 1 2 10 20 30 100 200 Default is 11 Use internally stored Radii. L115: Number of points along the reaction path in each direction. The default.Rad). -1 0 N Pick up analytic second derivatives every time. Just update.Rad).

The final radius is then automatically optimized separately for each atom.radius of spheres to be placed around attractors to "capture" the gradient trajectories.0 au N. points which clearly lie in another basin. 12 . Cartesian.used in Trudge only to eliminate. 0 NM 0. 0 1 Do not read isotopes. Mass-weighted. Read Isotopes.M = NM/10 IOp(1/44) IRC Type 0 1 2 3 L117: Default (same as 3). This parameter should be chosen with the parameter Cont in mind 0 NM 10. Internal.M au = NM/10 L121: Seed for random number generator (ISeed) -1 0 N Use system time initialize iseed (Note each run will give different results) Use default seed value (ISeed = 398465) Set random number seed to N IOp(1/45) Read isotopes in L115. Maximum distance between a nucleus and its portion of the isosurface . from the outset. IOp(1/46) Order of multipoles in numerical SCRF: 0 1 2 3 Dipole Quadrupole Octapole Hexadecapole.1 N.

Default: unimolecular IOp(1/52) L101 and L120: Type of ONIOM calculation: 0/1 2 3 00 10 20 100 N000 One layer. The default is MK charges. normal calculation Two layers Three layers Default (20) Include electrostatics in model systems using MM charges. Use atomic charge type N-1 during microiterations. 13 Do nothing Set up point MM on rwf from initial data Set up point MM on rwf from initial data and restore point MM on chk file if ONIOM data is present . IOp(1/49) Options to IRC path relaxation (IJKL) L K J I 2/1 dont/do optimize reactant structure. 1 20 Do IRCMax Include zero-point energy. Default: 1 3/2/1 dont/QST3/QST2 optimize TS structure (for QST input). 3 Restore point M from data on the rwf. IOp(1/53) L120: Action of each invocation of L120: 0 1 2 there. Default: 1 2/1 unimolecular/bimolecular reaction. No electrostatics included in the model systems Do full square for testing.IOp(1/47) Number of redundant internal coordinates to allow for. 0 N Default: 50000 N. IOp(1/48) IRCMax control. Default: 1 2/1 dont/do optimize product structure.

gradients. grid. Use displacements to find the next geometry. energy. Yes. gradient. use gradients to find the next geometry. hessian) of point NN of the ONIOM Next point to do is MM. Calc Level High | | | Mid | | | Low S M L 1--3--6 system size 2--5--8 4--7--9* IOp(1/54) Whether to recover initial energy during IRCMax from chk file: 0 1 No. Dreiding/UFF. Amber allowing any symbol. and hessian Restore point MM from RWF but do not create a new model system. NN = MaxLev**2 + 1 (currently 17) to restore real system. L115: IRC optimization. for use with parameters in input stream. 0 1 Default.4 5 6 7 NN0 MM000 Integrate energy Integrate energy and gradient Integrate energy. Save necessary information (some rwf's. IOp(1/56) Set of atom type names to parse: 0 1 2 3 Accept any. Amber. IOp(1/55) L103: Options for GDIIS: ICos*1000+IChkC*100+IMix*10+Method form. IOp(1/57) Whether to produce connectivity: 14 .

IOp(1/60) Interpret extra integer and fp values in z-matrix as scan information. Read modifications. 0 1 2 Default (No).0 1 2 3 4 5 10 100 Default (4 if reading geom from chk file and connectivity is there. IOp(1/58) IRCMax control in L115. IOp(1/61) How ONIOM should leave the rwf at the end of each geomtry: 0 1 2 Default (1). read from input stream Yes. Yes. but with NBasis and NBsUse for the high-level calc on the model system. Connectivity input is in terms of z-matrix entries. No. IOp(1/59) Update of coordinates in L103 0 1 2 Default (1 for large opt. read from rwf file. Old version. No. IOp(1/62) Counterpoise control. NN NN fragments. Yes. Yes. read from checkpoint file. NN < 50. Yes. Useful for treating the full system as having electrons only on the QM atoms. otherwise 3). 15 . MOMM: leave the rwf set up for the real system. 2 for regular) New versions. generate connectivity. Normal: leave the rwf set up for the low-level calculation on the real system. including dummy atoms.

then the default is to apply soft parameters with higher priority. MM2 (NYI). Use soft and hard-wired. Use only hard-wired. MMFF (NYI). UFF.lone fragments IOp(1/64) Molecular mechanics force field selection: 0 1 2 3 4 5 6 7 000 100 200 300 0000 1000 00000 10000 20000 None. abort when different parameters match to the same degree. Lowest 2 digits then have no meaning. Use the first when there are equivalent matches. With soft parameters. MM3 (NYI). Use only soft. If IOp(67)=3.2*NFrag -. IOp(1/65) Control of which terms are included in MM. Use soft and hard-wired. 0 1 10 100 1000 10000 Do all (default) Non-bonded Stretching Bending Torsion Out-of-plane 16 . hard-wired has priority. Quartic fitting field (NYI). Supermolecule Fragments with ghost atoms NFrag+1 . 2=Gradient. AMBER. Use the last when there are equivalent matches. Do not read modifications to parameter set. soft has priority. Dreiding.IOp(1/63) Step in counterpoise calculation: MNN NN = 0 1-NFrag M = order of derivatives (1=Energy. Read modifications to parameter set. corresponding to the 'classes' in FncInf.

0 1 2 00 10 20 000 100 200 Default (2. else 1. IOp(1/70) L118 Type of sampling (Nact) 0 1 2 3 4 Defalt (same as 3) Orthant sampling Microcanonical normal mode sampling Fixed normal mode energy Local mode sampling ( now only Nact = 0 or 3 OK ) IOp(1/71) Whether to print out input files for each structure along an IRC: 0 1 No. Copy from chk file. Default (100) Do for atoms which have charge specified or defaulted to 0. 17 . 0 1 2 3 Default: 2 if reading geom from chk file. reading from input if requested by IOp(64). Don't do QEq.IOp(1/66) Whether to generate QEQ charges. Yes. Pick up non-standard parameters from chk file. 1==> 221) Do QEq. Generate here. Do for all atoms regardless of typing. IOp(1/67) Source of MM parameters. Default (10) Do for atoms which were not explicitly typed. or to use the values already there. Do for all atoms regardless of initial charge. IOp(1/72) L103: Algorithm choice for microiterations. over-written the values in AtChMM.

L121: Lagrangian constrain method for ADMP (ICType) Half*Gamma*Tr[(P*P-P)**2] + Lambda*[Tr(P)-Ne] + Eta*Tr(P*P-P) 0 0) 1 2 3 4 5-7 8-11 Use Lambda and Eta only. (Gamma=0) Use Lambda, Eta, Gamma. Gamma = .2 Use Lambda, Eta, Gamma. Gamma = 1. Constraints for scalar Mass case: Use exact constraint Sum(ij)[Vij*(P**2-P)ij] Iterative Scheme same as 4. Different initial guesses. 7 is default for scalar mass case. Mass-weighting constraints. Documentation maybe found in DVelV1. 10 is default. Default Same as 7 if no Mass-Weighting (IOp(76) < 0) Same as 10 if Mass-Weighting (IOp(76) >

Constraints for tensorial Mass:

IOp(1/73)
L103: NInit for microiterations. L121: Initial Kinetic energy of the Nuclei (EStrtC) 0 N>0 N<0 Default (.1 Hartree) N*micro-Hartree 0.0 Hartree

IOp(1/74)
Charge scaling for charge embedding in ONIOM. IJKLMN 6th through 1st nearest neighbors of current layer scaled by I*0.2, J*0.2, etc. 0 ==> 5 (no scaling); all layers are scaled by at least as much as ones farther out. The default is 500. M L0 K00 Factor for charges one bond away from link atom Factor for charges two bonds away from link atom Factor for charges three bonds away from link atom IJ etc. The actual factors used are: 0: 1.0

1: 0.0 2: 0.2 3: 0.4 4: 0.6 5: 0.8 6-9: 1.0

IOp(1/75)
ADMP control flag (ICntrl) 0 1 2 3 00 10 20 Standard ADMP Read converged density at every step Fix the nuclear coordinates Test time reversability (MaxStp must be even) Default (20). Read stopping parameters from input. Do not read stopping parameters.

18

IOp(1/76)
+/- XXXXZYYYY = Ficticous electron mass (EMass) YYYY IOp(76)>0 IOp(76)<0 Z XXXX BoxMas=0 Default (1000) YYYY*.0001 AMU MW core functions more than valence functions. YYYY*.0001 AMU. Use uniform scaling for all basis functions (Note YYYY > 9999 makes no sense) Mass-weighting option. If IOp(76)<0, Z is meaningless. If PBC: Mass of Box Coordinates (BoxMas) = XXXX*.0001 AMU Box coordinates not propagated (default).

IOp(1/77)
Initial Kinetic energy of the density matrix (EStrtP) (For UHF, Alpha and Beta each get half this energy) and Option Number to compute initial kinetic energy. Format of Input: XXYYYY (six digits) IWType = XX N = YYYY (For UHF, Alpha and Beta each get half this energy) 0 N>0 Default (0.0 Hartree) N*micro-Hartree IWType is used to figure out how the initial velocity is is computed (in gnvelp).

If XXYYYY < 0 : Initial velocity = 0.0 Hartee (i.e., currently same as N=0 above)

IOp(1/78)
Sparse in L121 -N 0 1 Sparse here with cutoff 10**(-N), full elsewhere Use full matrices or spase based on standard settings. Use sparse fixed form

IOp(1/79)
IRCMax convergence in L115 Stopping criteria in L118 and L121.

IOp(1/80)
L106: 0/1/2 Cartesian/Normal mode/Internal coordinate differentiation. 2 is NYI. L118: .eq.1 to surpress the 5th order correction after surface hop has been made in Trajectory Surface Hopping calculations. Needs also IOp(10/80=1) Nuclear Kinetic Energy Thermostat Option. (Currently only Velocity scaling is implemented) 19

0 11XXXXX 1000000

No Thermostat. Velocity scaling, but only for the first XXXXX simulation steps. (This options is useful, Velocity scaling, all the way through the simulation.

if thermostating in only required during equilibration.

IOp(1/81)
Nuclear KE thermostat in ADMP -- temperate is checked and scaled every IOp(81) steps.

IOp(1/82)
Temperature for nuclear KE thermostat in L121.

IOp(1/83)
Whether to read in frequencies for electric and magnetic perturbations. 0 1 2 Default (No). Yes. No.

IOp(1/84)
Differentiation of frequency-dependent properties. 0 N No. Mask for which properties on file 721 will be differentiated.

IOp(1/85)
Band gap calculation in PBC ADMP: 0 1 2 Default (No). Diagonalizae Fock matrix to get band gap, evolution, etc. No.

IOp(1/86)
Printing for NMR for ONIOM. 0 1 20 Default (1). Print tensors and eigenvalues.

The temperature and pressure are read first. in Kelvin. 0 1 2 K0 L00 M000 Do not integrate. Integrate densities specified by following digits: Density to use from gridpoint 1 Density to use from gridpoint 2 etc. Read isotopes from input.2 Print eigenvectors as well.M. IOp(1/87) ONIOM integration of density. Integrate current densities. Read isotopes from chk. 4 if geometry read from chk) Use most abundant isotopes. Average energy (in microhartree) to be maintained during Simulation.etc: 0: SCF 1: MP first order 2: MP2 3: MP3 4: MP4 5: CI one-particle 6: CI 7: QCI/CC 8: Correct to second order IOp(1/88) Whether to read in atomic masses (isotopes): 0 1 2 3 4 Default (1 if geometry read from input. IOp(1/90) To read in the velocity in cartesian coordinates Nuclear Kinetic Energy Thermostat Option. 21 . K. as required by IOp(80). IOp(1/89) Maximum allowed deviation from average nuclear KE during ADMP. for backwards compatibility.L. Read isotopes from rwf.

Default(15). 102. Quadratic micro-iterations. IOp(1/92) Maximum allowed deviation from average nuclear KE specified in IOp(81). N3. direct /w MM Hessian incore. IOp(1/94. fully direct. direct /w prepared Hessian incore. direct /w raw MM Hessian incore. Regular non-coupled macro step. Coupled macro step. 97. Regular micro-iterations. Quadratic micro-iterations. Quadratic micro-iterations. full diagonalization. Quadratic micro-iterations. direct /w full Hessian incore. 104) Phase control in L115 and L118: N1. 95.IOp(1/91) Thermostat Option. fully direct. Also in microhartree. 103. 96. N4 IOp(1/105) Reaction direction 00 22 Default (Same as 10) . Coupled macro step. Coupled macro step. Coupled macro step. 98) IOp(94): IOp(95): IOp(96): IOp(97): IOp(98): <0 0 1 2 3 4 5 10 20 30 40 50 Davidson control for quadratic micro-iterations (see MMOpt2) RFO/Davidson control for quadratic micro-iterations (see MMOpt2) Davidson control for coupled QM/MM macro step (see MMOpt2) RFO/Davidson control for coupled QM/MM macro step (see MMOpt2) Control of quadratic micro-iterations and coupled QM/MM quadratic macro step. IOp(1/101. Do not use dynamic convergence criteria for the micro-iterations. N2. full diagonalization.

04 (N=400) v0 is set to N*0.0001 IOp(1/109) Force-Velocity angle for DVV stopping criteria (Crit2) 0 N Default (90 Degrees) Use N Degrees 23 .0001 IOp(1/107) Error tolerance for DVV time step correction (Error) 0 N Default Error=0.10 20 0 1 2 00 10 20 000 100 200 300 0000 1000 2000 Forward direction Reverse direction Damped-Velocity Verlet (DVV) options for Dynamic Reaction Path Following Default (Same as 2) Use DVV Do not use DVV Default (Same as 10) Follow the rxn path in the forward direction Follow the rxn path in the reverse direction Default (Same as 200) Time step correction not used Time step correction used but not to recalculate current DVV step Time step correction used and current DVV step recalculated Default (Same as 1000) Use DVV stopping criteria Do NOT use DVV stopping criteria IOp(1/106) Damping constant for DVV Dynamic Rxn Path following (v0) 0 N Default v0=0.0001 IOp(1/108) Gradient magnitude for DVV stopping criteria (Crit1) 0 N Default (N=15) N*0.003 (N=30) Error=N*0.

0 N Default (standard temperature.IOp(1/110) Scaling of rigid fragment steps during microiterations. N/1000000. 0 N Default (1 unless specified by IOp in overlay 7 or read in). IOp(1/113) Pressure for thermochemistry. IOp(1/114) Scale factor for harmonic frequencies for use in thermochemistry and harmonic vibration-rotation analysis. 0 N Default (1 atomosphere. Effectively disables the scaling Default (50) Scale up or down to maximum change in a variable of N/1000 IOp(1/112) Temperature for thermochemistry. N/1000 atmospheres. unless read in). N/1000 degrees. 0 1 2 -n Do not scale Scale with 1/NRA Scale with 1/Sqrt(NRA) Scale with 1/n (NRA = number of atoms in fragment) IOp(1/111) Step-size to use with steepest descent when L103 is having trouble: -N -1 0 N Scale up to RMS step of N/1000 if DXRMS is less. unless read in). 24 .

using a distance cutoff for connectivity info. Do not print the angle matrix. Print distance matrix. Use cutoffs instead of the z-matrix for determining which angles to print.001 DEGREE OF 109. IOp(2/11) PRINTING OF Z-MATRIX AND RESULTANT COORDINATES. using z-matrix connectivity if possible. ANGLES WITHIN 0. Do not print dihedral angles. using the z-matrix for connectivity info. Print the angle matrix.Overlay 2 IOp(2/9) Printing of distance and angle matrices. Default: same as 100. Print dihedral angles. Default: same as 20. 0 1 2 Default (print if 50 atoms or less) Print Don't print IOp(2/12) CROWDING ABORT CONTROL 25 .471 WILL BE SET TO ACOS(-1/3). Default: print only for small cases Do not print the cartesian coordinates in the input orientation Do print the cartesian coordinates in the input orientation IOp(2/10) TETRAHEDRAL ANGLE FIXING 0 1 2 Default (don't test). DO NOT TEST FOR SUCH ANGLES. 0 1 2 00 10 20 30 000 100 200 300 0000 1000 2000 Default: same as 2. Print dihedral angles. Do not print the distance matrix.

symmetrize the resulting coordinates. and confirm that the new structure has framework group. Default (same as 2).12). and will determine the However.3E20. Call Symm once with loose cutoffs. but then disable further use of symmetry. 26 . If internal coordinates are in use. 0 1 2 3 10 linear independance check. NOTE. IOp(2/13) PUNCH COORDINATES. for PBC. ATOMS WILL NOT TAKE THE ATOMIC NUMBERS. IN FORMAT SUITABLE FOR COORD INPUT TO Gaussian. 2 3 4 5 Bring the molecule to a symmetry orientation. YES. Note that symm is still called. This is not correct for the job if they are dependant. then confirm symmetry Recover the previous symmetry operations from the rwf. Perform the test.5 A. Leave symmetry in whatever state it is presently in.. Unconditionally turn symmetry off. but do not abort the job. 0 1 2 NO YES. THE ATOMIC NUMBERS AND COORDINATES ARE PUNCHED IN FORMAT (I2. test the variables for linear independance and abort the Compute nuclear forces as well as second derivatives for the test.0 1 2 3 Default (same as 1). with tight cutoffs. Don't even call symm. Do not perform the test. IN 'ATOMS' FORMAT (3E20. same as 0 for molecules but turns on assignment of space group ops. -1 0 1 Turns on symmetry. the same symmetry. the molecule is not oriented. Do not abort the run regardless of 0 distances. this is not a full optimization). but is useful for debugging the derivative transformation routines. SO THEY ARE NOT PUNCHED.e. Abort the run for zero atomic distances only Abort the run if any atoms are within 0.12) IOp(2/14) Internal coordinate linear independance. 100 Abort the job if the number of z-matrix variables is not exactly the number of degrees of freedom (i. IOp(2/15) SYMMETRY CONTROL.

use same tolerance for orientation. 10**N. 27 . Keep going. 10**N. 0 1 2 3 Abort the job. Suppress re-orientation for PBC. 10**-N. 0 N>0 N<0 Default (determined in the symmetry package. Keep going and leave symmetry on. IOp(2/20) Number (1-3 for X-Z) of axis to help specify which subgroup of the type specified in IOp(19) to use. but get symmetry info from the chk. using the old symmetry. IOp(2/18) Tolerance for non-distance comparisons in symmetry determination. use same tolerance for orientation. IOp(2/19) Largest allowed point group.d-7). as Hollerith string. IOp(2/16) action taken if the point group changes during an optimization.6 00 10 20 100 Same as 5. currently 1. using the new symmetry. 10**-N. currently 1. Turn on symmetry operations for PBC. IOp(2/17) Tolerance for distance comparisons in symmetry determination. Keep going and leave symmetry on.d-8). 0 N>0 N<0 Default (determined in the symmetry package. Default (10) Do re-orientation for PBC.

N/1000 Hartree/Bohr**2 28 . Yes. but remove z-matrix. Default (no constraint unless reading constraint from chk file). -2 -1 0 N Read in force constants for each cartesian coordinates No constraints. Yes. 0 1 2 3 Default (1) No. IOp(2/41) Force constants for Harmonic constraints. Read in structure from input stream. 0 1 No Yes.IOp(2/29) Update of coordinates from current Z-matrix. Pick up structure from rwf698 on the chk file. format (50I2) IOp(2/40) Save (initial) structure and possible constraints in rwf 698: 0 1 2 3 Default (No). IOp(2/30) Read in vector of atom types (for debugging). Yes.

Stevens/Basch/Krauss/Jasien/Cundari ECP basis sets for H-Lu. use daggers if any polarization CBS basis #3 -. IOp(6) selects options.6-31+G(d. Dunning/Caltech basis sets. UGBS basis set. G3MP2large basis set. Cl CBS basis #5 -.6-311++G(2df. rest LANL1MB. Type selected by IOp(6) for H-Ar. IOp(3/6)=5 for MTsmall basis set.Overlay 3 IOp(3/5) TYPE OF BASIS SET.6-31G.Core correlation basis set Dunning cc basis sets. type selected by IOp(6) (=0-4 for V{D. IOp(6) specifies type. MacLean-Chandler (12s.Q.Be 2SDF. G3large basis set. The same numbers are used for all basis sets. USE IOp(8) TO SELECT 5D/6D. (VARIOUS IMPLEMENTATIONS MAY OMIT SECOND ROW ATOMS. 5 SPLIT VALENCE N-21G (OR NN-21G) BASIS FOR FIRST OR SECOND ROW ATOMS.6}Z) and augmented if IOp(7)=10.Large APNO basis set CBS basis #6 -. 0 1 2 3 4 MINIMAL STO-2G TO STO-6G EXTENDED 4-31G.5-31G. EPR-III basis sets. whether intended for use in expanding AOs (IOp(5)) or in expanding the density (IOp(82)).9p)-->(631111.Si 6-31+G(df. S.p) on H. MIDI! basis sets.5. 29 . Type selected by IOp(6).T. 6 7 8 9 10 11 12 13 14 15 16 LANL ECP basis sets. B-Ne 2MWB.Ar CBS basis #4 -. CBS basis #1 -.52111) for second row. Ahlrichs TZV basis sets.p) on P.6-31G (VALENCE FUNCTIONS ONLY) MINIMAL STO-NG EXTENDED LP-N1G (VALENCE BASIS FOR CORELESS HARTREE-FOCK PSEUDOPOTENTIALS) EXTENDED 6-311G (UMP2 FROZEN CORE OPTIMIZED) BASIS for first row. Literature citations in SDDPot. Ahlrichs SV basis sets.Ne 6-311++g(3d2f) on Na . 17 18 19 20 21 22 23 24 25 26 Stuttgart/Dresden ECP basis sets.6-31+g(d. GENERAL--SEE ROUTINE GenBas FOR INPUT INSTRUCTIONS.Ne 6-311+g(3d2f) on Na .Ar CBS basis #2 -. EPR-II basis sets.p) on H . He 6-311+G(2df) on Li .) SEE IOp(6) FOR DETERMINATION OF THE NUMBER OF GAUSSIANS IN THE INNER SHELL.2p) on H . Literature citations in CEPPot. Coreless: Li.

When IOp(5)=9 (CEP basis) this option selects the type (H-Ar only): 0 1 30 CEP-4G. Read the general basis from the checkpoint file. Smedley. LANL1 ECP. . 85. This option is useful when doing general basis geometry optimizations or properties using a wavefunction on the checkpoint file. If non-standard ECPs are in use.27 28 DGauss basis sets. useful only for density basis sets. Dunning valence double-zeta.STO-NG-VALENCE.NA. Phys. Chem. WAG basis (Dunning VDZ on first row.N-31G. READ THE GENERAL BASIS FROM THE RW-FILES AND MERGE WITH THE COORDINATES IN BLANK COMMON TO PRODUCE THE CURRENT BASIS. otherwise LANL1). DEFAULT OPTIONS IOp(6)=0 IF IOp(5)=0: N=3 STO-3G IF IOp(5)=1: N=4 4-31G IF IOp(5)=2: N=3 STO-3G (VALENCE) IF IOp(5)=3: N=3 IF IOp(5)=5: N=3 WHEN IOp(5)=7 (GENERAL BASES). 1662 (1981) and J. See Rappe.B. and Goddard. LANL2 ECP (where available. selected by IOp(6) Auto-generated. Phys. LANL2 ECP (where available.MG. NOTE IF IOp(5)=3 AND IOp(6)=8 . SHC ECP on second row). When IOp(5)=8 (Dunning bases) this option selects the type: Dunning full double-zeta. DZ. otherwise LANL1). MBS. MBS. for density basis (generated here from 2) Read from the alternate file and remove functions/ECPs for inactive atoms. IOp(3/6) NUMBER OF GAUSSIAN FUNCTIONS N STO-NG. LP-31G FOR LI. where one wants to modify the basis differently during different steps.BE. J.AL LP-41G FOR OTHER ROW1 AND TWO ATOMS.LP-N1G. Chem. When IOp(5)=6 (LANL basis and potentials) this selects the type: 0 1 2 3 0 1 2 LANL1 ECP. for density basis (generated here from 1) Same as 2. 3546 (1981). 85. Same as 1. THIS OPTION IS USED TO CONTROL WHERE THE BASIS IS TAKEN FROM: 0 1 2 3 4 1x READ GENERAL BASIS FROM THE INPUT STREAM. N-21G. CEP-31G. Used for counterpoise calculations. they are read along with the basis set information. DZ.

P-FUNCTIONS ON HYDROGENS. Three sets of d functions. When IOp(5)=17 (Stuttgart/Dresden ECP bases) this option selects the type according to: 6 7 0 1 2 3 SDD SDD for Z > 18.d. ONE SET OF P-FUNCTIONS AND ONE SET OF D-FUNCTIONS ON HYDROGENS. 2 D-funcs. 0 1 2 3 4 5 6 7 8 9 10 20 100 200 300 400 500 600 700 1000 NONE. 2d. Three sets of p-functions. D95 and no ECP otherwise. Three sets of d functions and two sets of f-functions.d. 2 SETS OF P-FUNCTIONS ON HYDROGENS.p) -. along with LP-31G potential. 31 . A DIFFUSE S FUNCTION ON HYDROGENS.2 CEP-121G. 1d on 1st row atoms. When IOp(5)=26 (Coreless basis) this selects the choice of basis (the same ECPs are used regardless): Default (3) Primitives which match the ECPs. When IOp(5)=7 (DGauss basis sets): 1 2 3 4 5 DGDZVP DZVP2 DGTZVP DGA1 (fitting basis) DGA2 (fitting basis) IOp(3/7) DIFFUSE AND POLARIZATION FUNCTIONS. D-FUNCTIONS ON HEAVY ATOMS (2ND ROW ONLY FOR 3-21G). TWO SETS OF P-FUNCTIONS AND ONE SET OF D-FUNCTIONS ON HYDROGENS. Three sets of p-functions and one set of d-functions. VSTO-4G basis for 1st row.2d on 2nd and later atoms. Augment non-hydrogens only (cc basis sets only). on heavy atoms (scaled up/down by a factor of 2 from the standard single D value). Three sets of d functions and one set of f-functions.p polarization basis Tight d for VnZ+1 (W1 theory) A SET OF DIFFUSE SP FUNCTIONS ON HEAVY ATOMS. TWO SETS OF D-FUNCTIONS AND ONE SET OF F-FUNCTIONS ON HEAVY ATOMS. Functions from extended Huckel theory. CBS-Q d(f). ONE SET OF D-FUNCTIONS AND ONE SET OF F-FUNCTIONS ON HEAVY ATOMS (indicates an extra tight 2df with ccp basis sets.

Uncontract the density basis Uncontract both basis sets. 6D/7F 5D/7F 5D 5D 5D 5D 5D/7F IOp(3/9) Where 308 should store dipole velocity integrals. Add ghost atoms to /B/ so that every shell is on a separate center. IOp(3/10) Modification of internally stored bases (default 12000): 0 1 10 100 1000 2000 10000 20000 100000 200000 300000 DEFAULTS STO-NG STANDARD SCALE-FACTORS.325*(IA-1). FORCE 6D. F. D. FORCE 10F. 32 . FORCE 7F. Split S=P=D= AO shells into S=P. 0 -1 N Usual place (572). Do not split AO S=P=D Uncontract the AO basis. Li-Ne=0. For VSTO-nG. Store in RWF N. Split S=P AO basis shells into separate S and P shells.65*I-4.95)/3 None. Read in general basis data in addition to setting up a standard basis. Write over the dipole length integrals (518). the values for H-Ar can be determined by Slater's rules: H=1. Massage the data in Common /B/ and Common /Mol/. Na-Ar=(0. He=1. 0 SELECTION DETERMINED BY THE BASIS N-31G N-311G N-21G* STO-NG* LP-N1G* LP-N1G** GENERAL BASIS 1 2 10 20 FORCE 5D.7.IOp(3/8) SELECTION OF PURE/CARTESIAN FUNCTIONS. Do not split S=P AO shells. shells.2.

00 1.98 1.00 2SP 1.00 3SP* 1.02 1.43 17.98 1.79 6.72 1.50 1.99 1. N-31G (ALSO N-31G* AND N-31G**) STANDARD SCALE-FACTORS HYDROGEN H 1S 1.48 3.75 1.70 1.31 5.88 3.01 1.90 4.00 1.0 FOR LI-AR (INNER AND OUTER) STANDARD POLARIZATION EXPONENTS FOR N-31G* AND N-31G** BASES 33 .80 1.56 13.83 5.00 2SP* 1.68 4.69 3.69 2.PHYS.ATOM H HE LI BE B C N O F NE NA MG AL SI P S CL A 1S 1.10 2.00 0.25 2.26 6.00 3SP 0.99 0.15 FIRST ROW ATOMS ATOM B C N O F 1S 1.65 9.59 12.53 14.20 1S* 1.24 1.47 16.55 2.64 10.98 0.61 11.98 0.00 1.01 LP-N1G SCALE=1.40 2SP 3SP 0.12 1.05 2. 2686 (1963) OUTER SHELL HAS BEEN SELECTED ON THE BASIS INNER SHELLS ARE BEST ATOM VALUES OF NUMEROUS OPTIMIZATION STUDIES ON VARIED SMALL MOLECULES.68 5.04 0.00 1.70 1.67 6.90 2.00 1.50 15. 38.00 1.74 1.00 1.66 8.CHEM.95 2.33 J.00 2SP 1.75 1.00 SECOND ROW ATOMS ATOM P S CL 1S 1.15 1.03 1.67 7.36 4.00 1.

PROCEDURES. 34 . RAFFENETTI '3' INTEGRAL FORMAT. ATOM NA. ZINDO/1.multiply moments by fudge factor for charged species. up through 34 elements (hexadecapoles) in free format.1 0. IOp(3/13) Nuclear center whose Fermi contact terms are to be added to the core hamiltonian.39 IOp(3/11) CONTROL OF TWO-ELECTRON INTEGRAL STORAGE FORMAT. CNDO/2.ATOM H LI BE B C-NE VALUE 1. translation vectors and d functions properly: 1 2 3 MNDO/AM1.4 0. 0 -1x -6 No. IOp(3/12) Flag for semi-empirical runs. Read coefficients of field. RAFFENETTI '2' INTEGRAL FORMAT. MG AL-CL VALUE 0. starting with electric field.6 0. INDO/2.2 0. 0 1 2 3 9 REGULAR INTEGRAL FORMAT IS USED.8 STANDARD POLARIZATION EXPONENTS FOR STO-NG* BASIS. blank terminated. IOp(3/14) Addition of electrostatic integrals to core hamiltonian. The magnitude is specified by IOp(3/15). to account for sparkles. CAN ONLY BE USED WITH THE CLOSED SHELL SCF. SUITABLE FOR USE WITH OPEN SHELL RHF SCF AND THE POST-SCF USE ILSW TO DECIDE BETWEEN RAFFENETTI 1 AND 2. SCRF calculation -. SUITABLE FOR USE WITH THE OPEN SHELL (UHF) SCF. ZINDO/S. RAFFENETTI '1' INTEGRAL FORMAT IS USED. but not yet accepted by them.09 0.

xzz. xxxz.yyyy. followed by xx.0001. Dresden/Stuttgart potentials .z components of electric field. IOp(3/16) Pseudopotential option 0 1 2 Default.SDF 35 . LANL1 potentials.zzzx.zz.yy.y.xxyy.xyy. Read components of moments off rwf 521 on chk file. no ECP otherwise. IOp(3/17) SPECIFICATION OF PSEUDOPOTENTIALS -1 0 1 2 3 4 5 6-7 8 9 10 11 Read potential in old format. Stevens/Basch/Krauss CEP potentials.xyz field second derivatives. ECPs if defined with the basis set.yyz. N N * 0. yzz. No. Read components of moments off rwf 521. xxx. and hexadecapole perturbations). based on IOp(3/5).xz. Yes.yyyz. Default.yyxz. The nuclear repulsion energy is also modified appropriately.xy. and xxxx.SDD for Z > 18. USE INTERNALLY STORED 'CORELESS HARTREE-FOCK' Goddard/Smedley SECE/SHC potentials.xxyz. (These correspond to dipole.yyy. yyyx. 1-34 Just component number n in the above order with magnitude given by IOp(3/15).xxxy.yyzz.yz electric field gradient.xxzz. and the electric field is stored in Gen(2-4).zzz. zzxy field third derivatives in format (3D20.xxz. D95V. xxy. Read components of electric field only from /Gen/.-5 -4 -3 -2 -1 Read components of electric field only from /Gen/ on checkpoint file.10). read 12 cards with x. IOp(3/15) Magnitude of electric field. unused READ IN FROM CARDS (SEE PINPUT FOR DETAILS) Dresden/Stuttgart potentials . octopole.SDD combination Dresden/Stuttgart potentials .zzzy. read if general basis.zzzz. LANL2 potentials. quadrupole. Yes.

MWB (second set) Dresden/Stuttgart potentials . PRINT DON'T PRINT IOp(3/19) SPECIFICATION OF SUBSTITUTION POTENTIAL TYPE 0 N DONT USE ANY SUBSTITUTION POTENTIALS REPLACE THE STANDARD POTENTIAL OF THIS RUN (EG.CHF). 0 N Default (3200 integer words). 16384 integer words on VAX. 36 .MWB (third set) Pseudopotentials for all coreless basis.SHF Dresden/Stuttgart potentials .12 13 14 15 16 17 18 19 20 Dresden/Stuttgart potentials .MHF (second set) Dresden/Stuttgart potentials . N integer words. N integer words. 55296 words on Cray).MDF Dresden/Stuttgart potentials . Alternative potentials for coreless basis. No longer used. IOp(3/21) Size of buffers for integral derivative file. 0 N Default (Machine dependant. WITH A SUBSTITUTION POTENTIAL OF TYPE N WHEREVER SUCH A SUBSTITUTION POTENTIAL EXISTS.MWB (first set) Dresden/Stuttgart potentials . IOp(3/20) Size of buffers for integral file.MHF (first set) Dresden/Stuttgart potentials . IOp(3/18) PRINTING OF PSEUDOPOTENTIALS 0 1 2 PRINT ONLY WHEN INPUT IS FROM CARDS or if GFPrint was specified.

TEST.0. Use looser cutoffs in L314. LINK NUMBER. Print old-fashioned table. STO-3G. Direct SCF. TEST. Print in more readable format. Read in a list of basis function numbers in Format (10I5). Print as GenBas input. use the /IBF/ already WE ARE NOT USING TWO-ELECTRON INTEGRALS. DO ALL INTEGRALS AS WELL AS POSSIBLE in L314. 0 1 Use all basis functions. IOp(3/24) Printing of gaussian function table. Print shell coordinates. 37 . Sleazy. Used only in L312. 0 1 10 100 1000 Default (don't print). USE OLD very inaccurate CUTOFFS IN LINK 311. -2 -1 0 1 >0 Use integrals from a previous job read /IBF/ from the checkpoint file. IOp(3/23) Disable use of certain basis functions. 0 1 2 10 20 DEFAULT. DO ALL INTEGRALS AS WELL AS POSSIBLE in L311. 0 1 NO PRE-CUTOFF. on the RWF. We are re-using integrals produced earlier in the current calculation.IOp(3/22) CONTROL OF THE PRE-CUTOFF IN THE TWO-ELECTRON D-INTEGRAL PROGRAM. INTEGRALS ARE COMPUTED TO 10**-10 ACCURACY. and set their dialgonal core Hamiltonian elements to +100. PRE-CUTOFFS DESIGNED FOR THE 6-31G* BASIS. terminated by a blank line. IOp(3/26) ACCURACY OPTION. IOp(3/25) NUMBER OF LAST TWO-ELECTRON INTEGRAL LINK.

0 N DISCARD INTEGRALS WITH MAGNITUDE LESS THAN 10**-10. THE SET2E WILL INTERROGATE ILSW TO SEE IF THE SYMMETRY RW-FILES EXIST.L311 does nothing. 0 1 TWO-ELECTRON INTEGRAL SYMMETRY IS TURNED OFF. NOTE. AND SET2E WILL ALSO TURN IT OFF HERE.IOp(3/27) HANDLING OF SMALL TWO-ELECTRON INTEGRALS. TWO-ELECTRON INTEGRAL SYMMETRY IS TURNED ON. d and higher elsewhere. . IOp(3/32) Whether to check the eigenvalues of the overlap matrix: 0 1 2 38 Default (4). IF THEY DON'T. SYMMETRY HAS BEEN TURNED OFF ELSEWHERE. All integrals with d's -. use IsAlg. SP integrals in link 311. IOp(3/31) USE OF SYMMETRY IN COMPUTING GRADIENT (Obsolete). 0 1 2 Default. IOp(3/28) Special SP code control. HOWEVER. IOp(3/29) Accuracy in L302: 0 N Default (10**-12). 10**-N. Yes. IOp(3/30) CONTROL OF TWO-ELECTRON INTEGRAL SYMMETRY. DISCARD INTEGRALS WITH MAGNITUDE LESS THAN 10**-N. No.

IOp(3/36) Maximum order of multipoles to compute in L303: -1 0 1 2 3 4 00 10 20 30 None Default (dipole). 0 1 2 3 NO DUMP. Do not compute absolute overlaps. Octopole. COMBINATION OF 1 AND 4. PRINT TWO-ELECTRON INTEGRALS IN DEBUG FORMAT. COMBINATION OF 1 AND 3. ADDITIONALLY. CONTROL WORDS PRINTED (AS USUAL). Hexadecapole. 39 . using SVD to reduce expansion space. Quadrupole. and reduce expansion space if linear dependence is found (NYI). Dipole. Default (same as 20). and use Schmidt orthogonalization to reduce expansion space. THE INTEGRALS ARE PRINTED (STANDARD FORMAT). ADDITIONALLY. Compute absolute overlap over contracted functions. IS THE NUMBER OF THE LAST TWO-ELECTRON INTEGRAL DERIVATIVE PROGRAM.3 4 5 Yes. Yes. 0 N WHATEVER LINK STARTS WRITING THE INTEGRAL DERIVATIVE FILE SHOULD ALSO CLOSE IT. IOp(3/33) INTEGRAL PACKAGE PRINTING. Yes. PRINT TWO-ELECTRON INTEGRALS IN STANDARD FORMAT. PRINT ONE-ELECTRON INTEGRALS. IOp(3/34) DUMP OPTION. IOp(3/35) LAST INTEGRAL DERIVATIVE LINK (No longer used in overlay 3). 0 1 3 4 5 6 NO INTEGRALS ARE PRINTED. Compute absolute overlap over both contracted and over primitive functions. COMMON/B/ IS DUMPED AT THE BEGINNING OF EACH INTEGRAL LINK.

PRISM. 0 1 Initialize. same as 1. neglect three center two-electron integrals as well.IOp(3/37) Whether to sort integrals in L320. neglect four center integrals. Explicit spdf code. 0 1 2 Default (No). neglect 2e integrals with diatomic differential overlap. neglect 1e integrals with diatomic differential overlap. Rys. No. IOp(3/41) Various semi-empirical methods. Leave alone. Yes. IOp(3/39) Initialization of force and force constant rwfs. IOp(3/38) Algorithm for 1e integrals: 0 1 2 00 10 20 Default in 302. PRISM. IOp(3/40) Neglect of integrals: 0 1 2 3 10 20 30 keep all integrals. Default in 308. 0 40 No NDDO . neglect three center one-electron integrals. same as 1. Do only overlap and not other 1e integrals.

I=1. 1000000 Do Harris functional. for testing. 1500000 J as usual but NDDO for K. IOp(3/42) How to form NDDO core hamiltonian in L317: 0 1 2 Default (same as 1).12). Do ZINDO/1.I). Do CNDO/2.3). or read-in parameters). GNDDO/1 parametrization. Load all the integrals into memory.I). 1400000 Regular SCF with separate K. Read parameters from chk. Use Slater's rules scale factors.3).J=1. Do INDO/2. Default parameters (same as 5). Use STO-3G scale factors. Use the real overlap matrix.18) (Format 3D20. IOp(3/43) Solvent charge distribution to add to Hamiltonian: 0 1 2 3 4 None Read charges and DBFs from input stream in input orientation Read from RWF. 1300000 Second-order XC (NYI). Do ZINDO/S. 1100000 Do Harris functional scaling atomic densities for current charge and multiplicity. followed by ((HDiag(J.12). Same as 1. Default (unit overlap matrix). followed by ((Beta(J.J=1.I=1.18) Read parameters from rwf.1 00 10 20 000 100 200 300 400 500 0000 1000 00000 10000 20000 100000 200000 300000 400000 NDDO Default use of NDDO beta parameters (arithmetic mean for indo parameters. 1200000 First-order XC. Use the unit matrix for the overlap. 41 . Geometric mean in NDDO. Read the integrals sequentially. Read from Chk. geometric mean for NDDO/1 Arithmetic mean in NDDO. Original INDO/2 Beta and HDiag Parameters. Read parameters for atomic numbers 1-18 in the order Scale (D20.

IOp(3/44) integral rejection using L318. Use expanded matrix logic for PBC exact exchange. just orthogonalize functions on the same center. only 1e.T and S unchanged. no. neglect four center and three center (0.0) integrals. If negative. Use unit matrix (for debugging). -1 Bit flags: 0 1 42 If bit 0 is set (use AllowP array) then read in a list of allowed paths. Force use of only the OS path for all calculations. . neglect four center and 3 center (ab|ac) integrals. neglect four center transformed integrals. the perturbation is computed separately and stored in the third and fourth matrices in the core Hamiltonian rwf.5 10 20 Read charges and DBFs from input stream in standard orientation Force units of Angstroms for coordinates. Order of multipoles in SCRF for L303. Do not transform 2e integrals. yes IOp(3/47) Flags for use in PRISM and CalDFT throughout the program. IOp(3/46) Whether to abort the job if badbas detects an error: 0 1 2 Default (yes). IOp(3/45) Transformation matrix in L318.no (ab|xx) and no NDDO on 2e and V ints only -. 0 1 2 3 4 5 6 keep all integrals. 0 1 2 use S**-1/2. NDDO approximation -. Force units of Bohr for coordinates.

Make all atoms large in XC quadrature. 43 . The default is diagonal only on vector machines. matrices only on Fujitsu and NEC. Do allocation for parallel 2e integrals but run sequentially. currently only in PrismC. Forbid use of gather/scatter digestion even for small numbers of density matrices. Turn off MP-based cutoffs in FF part of NFx. Forbid use of FoFCou. Make all shells large in XC quadrature. Default is to use replicated Turn off Schwartz during FMM/NFx calculations. Force all near field in FMM. Do not symmetry reduce grid points on unique atoms. Skip consistency checks for XC quadrature Do not do extra work to use cutoffs better. replicated Fock matrices. Reverse normal choice of diagonal/canonical sampling in Prism and PrmRaf. Force square loops. Turn on use of precomputed XC weights. Force single matrix code in CPKS. Do allocation for parallel XC but run sequentially. Force use of FoFCou. Trace input and output using Linda/subprocess. Reverse normal choice of Scat20 vs. Turn off vFMM. Reserved for more control of scatter/gather. Turn on angular offsets in XC grid generation. Use Mura radial grid instead of Euler-2 grid. Turn off use of Sqrt(P) in density-based cutoffs. Do nuclear contribution in FoFCou even for non-PBC Do not use special Coulomb algorithm in FoFCou. even if not doing FMM. currently only affects CalDFT.2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Reverse choice of whether to precompute distance matrix during numerical quadrature. No longer used. IOp(3/48) Options for FMM: RRLLNNTTWW RR: LL: NN: TT: WW: Range (default 2) LMax (default from tolerance) Number of levels (default 8) Tolerance (default 18) IWS (default 2).

IOp(3/53) Accuracy in ECP integral evaluation: 0 -1 N Default. Old routines will be used. Apply symmetry to derivative distributions (NYI). Split primitives for better boxification. No Cutoffs 10**-N. UseUAB. IOp(3/51) Parameters for NF exchange and box length (MMMMNN): 00 NN 0000xx MMMMxx no NFx NFx range NN (R+n with n=NN-1). Do not save as many multipole expansions as possible in memory. Convert to sparse storage under FoFCou for testing.IOp(3/49) More options for FMM: 1 2 4 8 16 32 64 128 256 512 1024 2048 4096 8192 Indicates whether FMM can be used by FoFCou. Default UseUAB/Use 256. Default box length. ECP integrals are evaulated in L302. 0 1 Default: if needed. Do not default to FMM. Turn off parallelism in FMM (does not use parallel logic).0 Bohr). Uncontract all shell pairs. 44 . if 128 set. Box length MMMM/1000 Bohr. based on geometry (but minimum for molecules 3. Set by PsmSet to indicate whether the NAtoms test for defaulting FMM was passed. IOp(3/52) Turn off normal evaluation of ECP integrals. Set up for parallel FMM but run loops sequentially. Turn on FMM print. Force FMM on. so L302 does not do ECP ints.

IOp(3/58) Cholesky control options. 10**(-N). 45 .IOp(3/54) Type of core density to use with ECPs: -1 0 1 2 None Default (None) Non-relativistic Relativistic IOp(3/55) Use of sparse storage: N<-100 -3 -2 -1 0 N Yes. cutoff 10**(-N) IOp(3/56) Cutoff for intermediate matrices during sparse operations: 0 N 100 times smaller than storage cutoff. default accuracy (10**-10). IOp(3/57) No. crude accuracy (5x10**-5) Yes. No Yes. IOp(3/59) Threshold for throwing avay eigenvectors of S: 0 N Default (10**-4) 10**-N. of core electrons for Stuttgart/Dresden ECP's. intermediate accuracy (5x10**-7) Yes. cutoff 5 x 10 ** (N+100) Yes.

(Defaults to no F(Mu. 0 1 2 Default (1). set to N. . -2 -1 0 N Set to zero Set to -1. Only active if IOp(3/39)=0. Mu. Lambda are basis functions on different atoms. Leave alone. 0 1 No. IOp(3/65) Number of k-points: -1 46 Just Gamma point. F(Mu. 10**-(N).IOp(3/60) Control of orthogonalization and simplification of ccp basis sets. IOp(3/64) Set value for ILSW derivative flag. Orthogonalize and remove primitives with 0 coefficients.Nu) cutoff).Nu) atom--atom cutoff criterion (angstroms) Mu.Lambda) atom--atom cutoff criterion (angstroms). Orthogonalize and remove primitives with 0 or small coefficients. IOp(3/63) Debug option to test point charge FMM. Yes. IOp(3/61) Sparse Semiempirical Hamiltonian Cutoffs in L302: XX XX00 F(Mu. (Defaults to 15 angstroms). IOp(3/62) Maximum allowed error in S over orthogonalized basis functions: 0 N Default (10**-9). Nu are basis functions on the same atom.

IOp(3/71) IDeriv level flag (for SCRF setup). with standard values. SCI-PCM. Read setting from checkpoint and modify them by reading from the input stream. IOp(3/70) SCRF flag. Read setting from checkpoint. 47 . IOp(3/66) Over-ride setting of NThInc in lineary dependence cutoff: -1 0 N 0 Don't change. IEF-PCM. IOp(3/67) Electric-field dependent functions: 0 1 2 3 Default (on if already present in basis read from rwf or chk. Yes. Onsager.N -N About N points. No. Old logic for NRecip=N. Read from rwf. with read-in values. D-PCM. Flag for macroiterations (IPCM). Yes. Generate COSMOTHERMO output. IVC-PCM Cramer/Truhlar solvation model. C-PCM. Set to N. otherwise off). Read setting from the input stream. 0 1 2 3 4 5 0100 1000 2000 2100 2200 2300 3000 4000 10000 Default (1) Use defaults.

PBE1PBE mPW3PBE. Lee-Yang-Parr correlation. mPW1LYP. Default. Becke3 using VWN/LYP for correlation. Perdew 81 + Perdew 86 correlation.5 LSD Do only coulomb part. mPW91PW91. B1B95. BA1PBE. HCTH147. Becke "Half and Half": 0. PBE3PBE.IOp(3/72) Solvent type flag (for SCRF setup). same as 100. mPW1PBE.5 HF + 0. B97-1. HCTH93. LG1LYP. Vosko-Wilk-Nusair method 5 correlation. HCTH407. IOp(3/74) Type of exchange and correlation potentials: -24 -23 -22 -21 -20 -19 -18 -17 -16 -15 -14 -13 -12 -11 -10 -9 -8 -7 -6 -5 -4 -3 -2 -1 00 00 01 02 03 04 05 06 48 O3LYP. Perdew 81 correlation. B97-2. No correlation. B98. IOp(3/73) ONIOM system flag (for SCRF setup). BA3PBE. B1LYP. VWN 80 (LSD) correlation VWN 80 (LSD) + Perdew 86 correlation . skip exchange-correlation. Becke "Half and Half" with LYP/VWN correlation. Becke3 with Perdew 91 correlation. Becke 3 with Perdew 86 correlation.

B97-2 coefficients. mPW91PW91 coefficients.5 HF + 0. respectively.7) Becke 1988 exchange. IOp(3/76) Mixing of HF and DFT. III radial points. Hartree-Fock-Slater exchange (Alpha = 2/3). Becke "Half and Half" 0. same as B1B95.81. B97-1 coefficients.0 for DFT and HF. -10 -9 -8 -7 -6 -5 -4 -3 -2 -1 O3LYP coefficients.07 08 09 10 11 18 19 20 100 200 300 400 500 600 700 800 900 1000 1100 1200 OS1 correlation PW91 PBE VSXC Bc96 VWN5+P86 LYP+VWN5 for scaling KCIS Hartree-Fock exchange. 205 is Local Spin Density. Becke 3 coefficients: aLSD + (1-a)HF + b(dBx) + VWN + c(LYP-VWN).72 c=0.8 b=0.5 Xc + Corr Coefficients of 0 and 0 (no exchange). 200 is Hartree-Fock-Slater. X-alpha exchange (alpha= 0. PW91 exchange Gill 96 exchange PW86 exchange mPW exchange PBE exchange BA exchange VSXC exchange So 100 is Hartree-Fock. Note that Becke actually used Perdew correlation rather than LYP.0 and 1. and 402 is BLYP. HCTH coefficints. JJJ angular points. B98 coefficients. 49 . LG exchange. Coefficients of 0. IOp(3/75) Number of radial and angular points in numerical integration for DFT: 0 IIIJJJ Use a special grid designed for efficiency (default). with a=0.

50 . Use Becke weights with cutoff N Bohr. 1 to set up for CAS-MP2 or 2 to do spin-orbit calculation. Negative to turn off screening of basis functions and grid points. Use Savin weights.0 MMMMMNNNNN Default: pure HF. Sign is applied to the local term. Use Becke weights with default cutoff of 30 au. IOp(3/77) Mixing of local and non-local exchange: -1 0 MMMMMNNNNN MMMMM/10000 non-local plus NNNNN/10000 local. Default (coefficients of 1 and zero as determined by IOp(3/42) IOp(3/78) Mixing of local and non-local correlation: -1 0 MMMMMNNNNN MMMMM/10000 non-local plus NNNNN/10000 local. DFT or mixed in accord with IOp(3/76) Mixture of MMMM/10000 DFT exchange and NNNNN/10000 HF exchange. Use SS weights with XCal = M/1000. 0 for both. Sign is applied to the local term. Default (coefficients of 1 and zero as determined by IOp(3/42) IOp(3/79) Range cutoff in Becke weights. IOp(3/80) Range for microbatching in DFT. 0 for both. 0 -1 -2 -3 -M<-3 N Default (SS weights) Use SS weights. In L510. 1000000000 turns of microbatching logic.

including 7=General basis. Keep all generated functions. where MaxTyp is the highest AO angular IOp(3/84) Equivalent of IOp(3/7) for density basis.IOp(3/81) Frequency-dependence (if any) for XC functional. For auto-generated basis sets: 0 1 2 10 20 Default (22) Use all products of AOs. See comments for IOp(3/5) and IOp(3/6) 28=Generate automatically from AO basis. 51 . For auto-generated basis sets: -1 0 momentum. IOp(3/83) Equivalent of IOp(3/6) for density basis. Use only AO primitives squared in fititing basis. Gross-Kohn form. for debugging. 0 1 2 Default (pure for read-in basis). Cartesian. -1 0 N None. 0 1 2 3 Default (same as 1). Pure. IOp(3/82) Fitting density basis set for Coulomb in DFT. IOp(3/85) Pure vs. but returning zero for imaginary response contributions. Also static limit. Do not split shells Split F and higher shells away from S=P=D. Cartesian functions in density basis. None (static limit). Default (-1). Keep all functions with angular momentum up to MaxTyp+1. Same numbering of basis sets as for AO basis. N Discard functions with L>=N.

. Solve iteratively with symmetric block-diagonal preconditioning. F. IOp(3/87) Discard density basis functions based on angular momentum: 0 N No. no formation of A.. Do not split S=P density shells. 0 1 10 100 1000 2000 10000 20000 None. D. Add ghost atoms to /B/ so that every shell is on a separate center. Form A' over neutral distributions via multiplies by A. Form A' over neutral distributions via direct products. This is also done if requested Split S=P density basis shells into separate S and P shells. Discard density basis functions with angular momentum >= N. Form inverse matrix once.. 1 otherwise). 0 1 2 3 4 5 6 7 1xx 2xx 3xx 4xx 52 Default (102 if a fitting set has been included and pure DFT is being used. IOp(3/89) Set up for density fitting. Solve iteratively with no preconditioning Solve iteratively with diagonal preconditioning. IOp(3/88) Modification of internally stored density basis. Iterative. solving iterative with stored A. . with A formed to generate preconditioning. shells. Discard basis functions with angular momentum >= N. Split S=P=D=. Do not split density S=P=D. Read in general basis data in addition to setting up a standard basis. Use fits. forming Z = modified A^-1. .. Do not use density fits. density shells into S=P. Use fits. solving iterative with direct products. in IOp(3/10)... Massage the data in Common /B/ and Common /Mol/. Use fits.IOp(3/86) Discard basis functions based on angular momentum: 0 N No.

default MM=09. AOs have normalization as for AOs. Include nuclear charge distributions in DBF set. AOs have J-normalization. 53 . for debugging. Solve non-iterative using precomputed A'^-1. Douglass-Kroll-Hess 0th order. IOp(3/90) Thresholds for density fitting MMNN 10**(-MM) on iterative solution. default NN=06. 10**(-NN) on generalized inverse. AO coefficients are for raw primitives. DBFs have normalization as for AOs. for debugging. DBF coefficients are for raw primitives. Same as 2 but exponents are 100x smaller.5xx 6xx 1xxx Solve iteratively with non-symmetric block-diagonal preconditioning. DBFs have J-normalization. al Very tight single s Gaussians. Put all functions into a single block in forming the preconditioning matrix. IOp(3/93) Nuclear charge distribution: 0 1 2 3 4 10x Default (1. IOp(3/92) Whether read-in basis sets are in terms of normalized primitives? 0 1 2 3 10 20 30 Default (12). unless scalar relativistic) Point nuclei Single s Gaussians using formula of Quiney et. IOp(3/91) Scalar relativistic core Hamiltonian: 0 1 2 3 4 Default (1) Non-relativistic. RESC. Douglass-Kroll-Hess 2nd order.

. N Bohr. IOp(3/96) Number of PBC cells for DFT: 0 N As many as look significant. No more than N matrices. IOp(3/95) Minimum number of PBC cells. based on number of cells having overlap with cell 0. 0 N Default. IOp(3/99) Whether to set up precomputed quadrature grid in L302: 0 54 Default (2 if doing DFT. IOp(3/97) Number of PBC cells for exact exchange: 0 N As many as look significant. At least N. Based on range estimate (IOp(3/94)). At least N. IOp(3/98) Maximum number of density matrices in PBC.Mxxx Use method M to handle nuclear charges during density fitting. -N 0 N At least N cells in each direction. IOp(3/94) Range of PBC cells in Bohr. Multiply usual range by M. -1 otherwise). At least N cells total. 0 N -M default (100).

storing only grid parameter Yes. IOp(3/103) Maximum number of vectors allowed in expansion space during iterative density fitting. Yes. IOp(3/100) Minimum Number of PBC cells for PBC-MP2 0 N Same as for HF exchange. IOp(3/105) Re-use of PBC cell data. and point coordinates. storing grid parameters. Negative to use projected equations rather than least-squares. storing grid parameters and weights. weights. Default is Max(NDBF/2. Default is 6 (using 5 previous solutions plus the current right-hand side to generate the initial guess). 0 1 Default (re-use if present).-1 1 2 3 No Yes. Default is Max((1000.1000). IOp(3/102) Number of density fittings solutions to save from previous SCF iterations. IOp(3/101) Maximum range of cells -N N No more than N in each direction No limit. IOp(3/104) Maximum number of iterations during iterative density fitting.NDBF+100). N. Reuse. 55 . No more than N total.

0 N Default (60) N atoms for the C1 case. Read from chk file. IOp(3/106) Override default number of atoms threshold for turning on FMM (for debugging). This number is scaled up appropriately if symmetry is in use. to compensate for the loss of some symmetry with FMM.2 3 Do not reuse. 56 .

Read generalized density specified by IOp(38) from the rwf file & generate natural orbitals from Default.3. 9 it.Overlay 4 IOp(4/5) Type of guess: 0 1 2 3 4 5 6 7 8 it. Huckel guess (only valid for NDDO-type methods). FORCE PROJECTED GUESS. Renormalize and orthogonalize intermediate SCF results which are on the RWF. Default (1 for PBC without alter. otherwise 2).1 corresponding to 1. Guess from model Hamiltonian. Read intermediate SCF results which are on the checkpoint file. chosen via IOp(11). Note that variable IGuess here has 4. Don't check MOs for othornormality. Default orthogonalization (perform) Schmidt orthogonalize guess orbitals. 100 1000 00000 10000 20000 Convert Guess=Check to Guess=Restart or to generating guess depending on what if anything is Use the simultaneous optimization recipe: S**-0. on the checkpoint file. IGuess values of 10-14 are generated internally and are the sparse versions of 0 and 5-8.2. Suppress orthogonalization. IOp(4/6) FORCED PROJECTION WHEN GUESS IS READ FROM CARDS (401).2. Default MO checking (yes). Renormalize and orthogonalize the coefficients which are currently on the read-write files. Read generalized density specified by IOp(38) from the chk file & generate natural orbitals from Huckel is used. 57 . EVEN WHEN BASES ARE IDENTICAL. Check MOs for othornormality. Re-use orbitals not Fock matrices.5 * V. SUPPRESS PROJECTION. Projected ZDO guess.4 above. This uses the Harris functional unless atoms heavier than Xe are present. EVEN WHEN BASES ARE IDENTICAL. Re-use Fock matrices instead of orbitals. in which case Read guess from the checkpoint file. 0 1 2 00 10 20 000 100 200 FORCE PROJECTED GUESS.3.

IOp(4/7)
SCF CONSTRAINTS (401,402,403). -1 0 1 2 3 4 5 6 Ignore ILSW and determine on the fly. USE ILSW TO DETERMINE. REAL RHF. REAL UHF. COMPLEX RHF. COMPLEX UHF. COMPLEX, BUT USE ILSW TO DECIDE WHETHER RHF/UHF. REAL ROHF.

IOp(4/8)
ALTERATION OF CONFIGURATION (401). 0 1 2 10 100 DO NOT ALTER CONFIGURATION. READ IN PAIRS OF INTEGERS in free format INDICATING WHICH PAIRS OF MO'S ARE TO BE INTERCHANGED. PAIRS ARE READ UNTIL A BLANK CARD IS ENCOUNTERED. Read in a permutation of the orbitals. READ ALTERATION INFORMATION FROM THE READ-WRITE FILE. Use alpha orbitals for guess for both alpha and beta.

NOTE IF THE CONFIGURATION IS ALTERED ON AN OPEN SHELL SYSTEM, TWO SETS OF DATA AS DESCRIBED ABOVE WILL BE EXPECTED, FIRST FOR ALPHA, SECOND FOR BETA.

IOp(4/9)
SCF symmetry control (401). 0 1 2 3 4 5 10 20 100 200 1000 58 Default, same as 104 Read groups of irreducable representations to combine in the SCF. These are read before any orbitals and before alteration commands. Use no symmetry in the SCF. Pick up the symmetry mixing information from the Alteration read-write file. use the full abelian point group, as represented by the symmetry adapted basis functions produced by link 301. Initial guess orbital symmetries are assigned. (Use symmetry in SCF if possible, but do not assign initial guess abelian symmetries). Localize all occupied orbitals together and all virtual orbitals together Localize the orbitals within the selected or defaulted symmetry. Assign orbital symmetries for printing in full symmetry. Do not assign orbital symmetries in full symmetry. Force the guess orbitals to have the Abelian symmetry. This option can cause the symmetry

adapted basis function common blocks to be modified.

IOp(4/10)
Orbitals to mix to form complex guess (401). 0 1 Mix the HOMO with the LUMO. Read from cards (2I3) pairs of integers indicating which pairs of orbitals are to be mixed. Reading

is terminated by a blank card. NOTE THE SAME CONSIDERATIONS FOR OPEN SHELL SYSTEMS WHICH APPLIED IN IOp(8) APPLY HERE, ALSO.

IOp(4/11)
Type of Guess (401): For iterative ZDO Guess: -1 0 1 2 3 4 5 6 Force old path using old Huckel. Best available (6,4 in order of preference). Old Huckel. CNDO. INDO. New Huckel. Iterative extended Huckel. Harris, converted to IGuess=3 and IZDO=3 here.

For unprojected single diagonalization guess: 0 1 2 3 000 100 200 300 400 500 1000 n0000 MMMM00000 Use functional MMMM Default (same as 1). Use bare core matrix. Dress core Hamiltonian with QEq-based density. Use Harris Functional. Default, same as 2. Use SG1 and 10^-6 accuracy in Harris guess Use FineGrid and 10^-8 in Harris functional. Use UltraFine and 10^-8 in Harris functional. Use user's IRadAn and 10^-8 in Harris functional. Use (199,974) and 10^-12 in Harris functional. Save energy in Gen(43) for Harris functional. Force IDoV=n in HarFok.

59

IOp(4/13)
MIXING OF ORBITALS (401). 0 1 NO MIXING. LUMO = LUMO + HOMO (ALPHA) AND LUMO = LUMO - HOMO (BETA). NOTE THAT THIS WILL USUALLY DESTROY BOTH SPACIAL AND ALPHA/BETA SYMMETRY. THE MIXING IS DONE AFTER ANY ALTERATIONS.

IOp(4/14)
Reading of specific orbitals (401). 0 1 No. Yes. For alpha orbitals, read one card with the format for the orbitals, followed by zero or

more sets of IVec (I5) -- vector to replace. If IVec is -1, all NBasis vectors follow. (Vector(I),I=1,NBasis) -- vector in the specified format. Input is terminated by IVec=0. For beta orbitals, the same format as for alpha is used. Note that if alter is also specified, the replacements are read before the corresponding alterations (thus the order is alpha orbitals, alpha alterations, beta orbitals, beta alterations).

IOp(4/15)
Spin-state for initial guess (401). 0 N UHF). Use multiplicity in /Mol/. Use multiplicity N. This is useful for generating guesses for open-shell singlets or unusual

spin states involving orthogonal orbitals by treating them as high-spin in the guess (which only does

IOp(4/16)
Whether to translate basis functions of read in guess (401). 0 1 2 3 Default (same as 2). Use the basis functions as is. Translate to the current atomic coordinates. Translate to the current atomic coordinates, and determine an overall rotation to provide to the read- in orbitals.

IOp(4/17)
Number of open-shell orbitals (not electrons) in 402. 0 N 60 #open electrons. N. Number of electrons in the CAS space.

Default is number of open shells. 0 1 2 3 4 5 Default (AM1). 3/4. CNDO. Use pseudo-diagonalization. No pseudo-diagonalization. AM1. IOp(4/20) Type of model (402): (This is also tested in 401 to see whether atomic number greater than 102 are special flags). no Camp-King.default full CAS. Pulay. Flags for MCSCF (L405): 1 10 100 1000 Read options from input stream. No 3/4. Just list configurations. Use determinant basis with Sz=b/2. 61 . Use slater determinants. MNDO. L405: Number of orbitals in the CAS space. IOp(4/19) L402: Spin change in CI (default based on multiplicity). IOp(4/21) SCF type (402). L405: Trucation level for excitations -. No Pulay (DIIS). Camp-King.IOp(4/18) Number of orbitals in CI in 402. MINDO/3. 3/4 point on unless Pulay or Camp-King. No Camp-King. INDO. use pseudodiagonalization). 0 1 2 10 20 100 200 1000 2000 Default (no Pulay.

AM1). 2nd derivatives. Yes. (For Opt=MNDOFC). Write formatted file of symbolic matrix elements. Closed-shell 1/3 CI (only for MINDO3. IOp(4/24) Whether to update orbitals. NDiag in L405.AM1). (For Opt=MNDOFC). IOp(4/22) Derivatives? (402). Update. IOp(4/25) Wavefunction (402). eigenvalues. General CI. with N microstates read in. 0 1 2 3 4 5 -N 62 Default (Same as 1). N. RHF/UHF from IOp(5).10 binary switches in L405. 403). ROHF (NYI). 0 1 2 3 10 Default (don't update). /Mol/. NRow in L405.10000 100000 Write unformatted file (NDATA) of symbolic matrix elements. Biradical 1/2 CI (only for MINDO3. Update second force array instead of first. using specified orbitals. General CI. More flags for MCSCF: IFlag2 IOp(4/23) Number of iterations (402.MNDO. but don't convert from Lowdin orbitals. Do 1st derivatives analytically if possible. 0 N Default. 0 1 2 12 100 1 No. . (For straight semiempirical calculations).MNDO. Restart 2nd derivatives. Don't update. and ILSW on the rwf (402). Update. Single determinant.

15 IOp(4/28) SCF Convergence (10**-N. TURN ON ALL POSSIBLE PRINTING. mix valence orbitals and an equal number of virtuals. PRINT EVERYTHING. mix all equally. IOp(4/29) NC in L405.05 au (according to ZDO) of the HOMO & virtuals within 0. Equal occupations of the lowest N virtuals and high N occupieds. IOp(4/33) PRINTING OF GUESS. -2 -1 N Yes. No Yes. 0 1 NO DUMP. 0 1 2 NO PRINTING. IOp(4/31) Root to solve for in CI (402) (Default is 1). Yes. mix valence occupieds with 0. PRINT THE MO COEFFICIENTS. default 10**-7). 63 .IOp(4/26) Whether to mix orbitals in generated guess density: 0 -3 au. IOp(4/34) DUMP OPTION.

0 1 For normal route. option generates data for use in MC-SCF generation of zeroth order H note: for b=0 ie no unpaired spins forces use of Clifford Algebra Spinors 64 . IOp(4/43) IDiEij = Switch for direct matel calculation. Also L510 must use Lanczos. 0 1 No. Overlap assumed to be unity. with all matels calculated here and stored on disk. IOp(4/36) ZIndo reformating. Old S parameters. The configurations will not be listed unless see below. A flag is automatically sent to L510 to tell it to compute the remaining atels directly. Configs printed as normal. Yes. Copy on disk is used. IOp(4/37) Selection of old MNDO parameters in L402: 0 1 2 Defaults. IOp(4/44) 1 Prepare input for Mp2 implies IOp(21)=10 Slater Det.IOp(4/35) Overlap matrix. 0 1 2 Default (copy on disk is used). For direct route. Old Si parameters. reformat ZIndo integrals and wfn into rwf. 2 As option 1. IOp(4/38) Generalized density to use for natural orbitals: N Density number N. Eij's calculated here and stored on disk. This will be the only way to print configs in a direct matel calc. but all configurations are printed. since there can be many thousands in a large CAS. This type of computation can only be done in a CAS comp.

This occupies as much space as a full CAS in this link. This is the GVBCAS test mode. IOp(4/46) CI basis in CASSCF: 1 2 3 10 Hartree-Waller functions for singlets Hartree-Waller functions for triplets Slater Determinants Write SME on disk IOp(4/47) Convert to sparse storage after generating guess. and IRanGd. normal CAS calculation. There are n pairs: 2*n extra orbitals and electrons will be added into the active space later. Use diagonal guess density. 65 .instead of simple determinants IOp(4/45) Ipairs = number of GVB pairs in GVBCAS. This is a normal GVBCAS calculation. No pairs. Default (-1 if sparse is turned on) Yes. IOp(60-62) Over-ride standard values of IRadAn. L510 will execute normally. use the Lewis dot structure to generate a sparse guess directly. IOp(4/48) Whether to do (sparse) Conjugate Gradient methods in 402: 0 1 2 No. but is smaller subsequently. L405 performs a CAS on the inner space. Yes. Use Lewis dot structure guess density. -1 0 N No. -n There are n pairs: 2*n orbitals and electrons of the specified CAS are to be considered to be GVB type orbitals when generating configs / matels. IRanWt. Use threshold 10**-N. and sets up L510 to compute extra matels etc. implicitly. Yes. 0 n Default.

initial threshold 10**(-N) Yes. Turn on bond stretches. 2 otherwise. Eps = N / 1000. 0 N Eps = 1. Turn on all terms. 10**-N.IOp(4/63) Flags for which terms to include in MM energy: 0 1 2 10 100 1000 10000 100000 Default (111111) Turn on all terms. 0 1 N N N<-100 Default: Yes. r**-2 Coulomb. IOp(4/64) Cutoff for MM non-bonded term. 10**-N. Turn on non-bonded terms. Turn on angle bending. . 0 N Default (no cutoff). IOp(4/67) Whether to use QEq to assign MM charges. 1==> 221) Do QEq.0. No variable thresholds. Turn on inversions/improper torsions Turn on torsions. initial threshold 5 x 10 ** (N+100) IOp(4/66) Dielectric constant to be used in MM calculations. 0 1 66 Default (211 if UFF. initial threshold 5x10-5. r**-1 Coulomb. IOp(4/65) Tighten the zero thresholds as the SCF calculation proceeds. Yes.

Save the Harris guess as an initial Fock matrix. All IOp(4/80) The maximum conjugate gradient step size (MMNN) 67 . Do for all atoms regardless of initial charge. Do for all atoms regardless of typing. Default (10 for PBC. IOp(4/69) Whether to do a new additional guess in addition to reading orbitals from the rwf: 0 1 2 3 00 10 20 Default: yes if no Guess=Alter. 20 otherwise). IOp(4/68) Convergence criterion for microiterations in L402: 0 N Default. Just generate orbitals from the Harris guess.2 00 10 20 000 100 200 Don't do QEq. Harris guess. 10**(-N). Do the extra guess and store as the initial Fock matrix. Default (20) Do for atoms which were not explicitly typed. 0 IJKLMNOP List of up to 8 irrep numbers to include. IOp(4/71) Write out AM1 integrals in 402 0/1 No/Yes. and not a small geometry step. IOp(4/72) Irreps to keep in MCSCF CI-wavefunction. Do not do the extra guess. Do the extra guess regardless. Default (200) Do for atoms which have charge specified or defaulted to 0.

Nu) cutoff). (defaults to no F(Mu. Maximum Number of purification cycles per CG iteration.0000 MMNN No maximum step size Step size of MM. (MM=00 defaults to 20 cycles. Don't use CG DIIS Use CG DIIS. (defaults to 15 angstroms).Nu) atom--atom cutoff criterion (angstroms) Mu. IOp(4/82) Conjugate-Gradient Parameters MM NN00 00000 10000 000000 100000 0000000 1000000 Maximum Number of CG cycles per SCF iteration. F(Mu. 68 . Nu are basis functions on the same atom. IOp(4/110) Scaling of rigid fragment steps during microiterations. No preconditioning. MM=01 turns DIIS off) F(Mu. Lambda are basis functions on different atoms. (defaults to 4 CG cycles).Lambda) atom--atom cutoff criterion (angstroms) Mu.NN IOp(4/81) Sparse SCF Parameters MM NN00 PP0000 Maximum number of SCF DIIS cycles. (defaults to 3 cycles). Polak-Ribiere CG minimization Fletcher-Reeves CG minimization Use diagonal preconditioning in Conjugate-Gradient.

Calcs). Do not compute operator matrices. Read the integrals off disk OR Incore (Acording to Memory) Compute 2e integrals(Using FoFDir). Cutoffs for high accuracy. 0 1 2 3 4 NNNNNx 0000000 1000000 2000000 Default (same as 1). Compute 2e integrals and store in-core.(How to Obtain the Integrals) 0 1 2 3 4 5 6 NNNNNx Incore or Direct(FoFDir) according to available Memory. Sleazy (10**-6) Cutoffs. forbidding incore Force conventional Something obsolete use option NNNNN in control of 2e integral calculation.incremental Fock matrix formation only for direct SCF. HGP sp. Force HGP only.: ICntrl = Algorithm control: 0 1 2 3 4 5 6 7 8 10 20 30 40 100 200 Default for MCSCF is (1522). Default -. rest not done here. No cutoffs. The default for first derivatives. Read the integrals off disk. L510: Direct MCSCF control (L510). Form full Fock matrix every time. Use option NNNNN in control of 2e integral calculation. Force Rys only. BraKet only. Compute 2e integrals. 69 . BraKet up to L=8. HGP d. Force FoFDir. HGP df (no sp done here at all). Rys df (for debugging). Compute 2e integrals (Use TrnDir + FoFDir = 4 Can. L508).Overlay 5 IOp(5/5) Direct SCF control (L502.only in L502. The default for integrals or second derivatives. HGP spd. Compute 2e integrals and forbid in-core. Form delta-F each iteration -. Compute SCF Fock matrices. NNNNN=ICntrl with values as below. Rys f. Rys f (no sp done here at all). Cutoffs for 10**-10 accuracy.

300 400 500 600 700

Compute CIS operators Compute WTilda terms. GVB: DA==>FJ,FK. Compute regular integrals and load into R03, in canonical form if IOpcl=0 and square form if Compute raffenetti integrals: IOpCl=0 IOpCl=1 IOpCl=2 IOpCl=3 IOpCl=4 1000 2000 3000 4000 Load R1. Load R1 and R2. Load R1 and R03. Load R1, R2, and R03. Load R2 and R03. Do not compute forces. Compute forces. Make derivative Fock matrices Make derivative Fock matrices and form contributions to polarizability derivatives (ie 6 sets of forces will be returned in FXYZ, and 3 extra sets of densities must be supplied in PA,B). 5000 10000 Compute forces using including CIS 2PDM terms. Compute second derivatives.

IOpcl=1. NMatS is used as the dimension of R0 if IOpcl=1.

0000000 1000000 2000000

Default -- incremental Fock matrix formation only for direct SCF. Form full Fock matrix every time. Form delta-F each iteration -- only in L502.

IOp(5/6)
Convergence (RMS density except in L506 (SQCDF), L508(rms rotation gradient), and L510 (Energy)). 0 N 10**-8, except 10**-7 for PBC. 10**-N.

L510: CONVERGENCE CRITERIUM (ACC) FOR THE ENERGY IN THE MCSCF 0 N Acc = 10**(-8) Acc = 10**(-N)

IOp(5/7)
Maximum number of iterations. 0 128, except 512 in L503 and L508.

L510: MAXIMUM NUMBER OF ITERATIONS TO BE DONE (MaxIt) 0 N -1 MaxIt=64 (Default Value) MaxIt=N It does only a CI calculation. Options other than the standard SCF ones:

70

IOp(5/8)
SELECTION OF THE PROCEDURE OF DIRECT MINIMIZATION (L503). 0 1 2 4 5 STEEPEST DESCENT WITH SEARCH PARAMETERS DEFAULT STEEPEST DESCENT WITH SEARCH PARAMETERS READ (SEE BELOW) CLASSICAL SCF (ROOTHAAN'S METHOD OF REPEATED DIAGONALIZATION CONJUGATE GRADIENTS WITH SEARCH PARAMETERS DEFAULT CONJUGATE GRADIENTS WITH SEARCH PARAMETERS READ: MAX. NUMBER OF SEARCH POINTS (I1) MIN. NUMBER OF SEARCH POINTS (I1) INITIAL STEPSIZE, TAU (G18.5) SCALING FACTOR FOR SUBSEQ. TAU (G20.5) Q (G20.5) Search method (L508). 0 1 2 3 00 10 20 000 100 200 Default (123). Steepest descent. Scaled steepest descent. Quadratic convergence (after rotation gradient is sufficiently small). Default linear search (full search). Do a full linear search to locate a minimum. Do a linear search only if the energy goes up after the initial step. Default handling of wrong curvature (switch direction). Reverse direction if curvature in NR step direction is wrong. Take pure NR steps, even if curvature is wrong.

Flags for L510: 1 10 100 1000 10000 1000 IRdF2, read damping coefficients. IFrzCI, freeze CI coefficients after 1st iteration. Read unformatted symbolic matrix elements from NDATA instead of rwf. Read in damping factors from cards. Use Levy damping. Read Fock matrix restriction matrix.

IOp(5/9)
SWITCH TO CLASSICAL SCF AFTER DENSITY MATRIX HAS ACHIEVED A CERTAIN CONVERGENCY (L503 only). 0 1 2 NO YES, CRITERION DEFAULT 10(**-3) YES, CRITERION READ IN (FORMAT G16.10)

Number of pair iterations (L504, L506). -1 None; coefficients are frozen at initial values (L504: causes coefficients to be read in in order 71

11 12 22). 0 L510: 5.

IOp(5/10)
IVShft Level shifting: -N -2 -1 0 N Dynamic level shifting to achieve a gap of -0.001*N Dynamic level shift to a default goal (same as -200) No level shifting. Default: -200 for diagonalization calculations, -1 for sparse diagonalization replacements, and if energy DIIS is turned on. Shift by 0.001*N

IOp(5/11)
3 and 4 Point Density extrapolation control (L501,L502, L503 has only 4 point, L505). 0 1 BOTH 3-POINT & 4-POINT EXTRAPOLATION PERFORMED WHEN APPLICABLE. THREE-POINT EXTRAPOLATION IS INHIBITED, BUT THE PROGRAM WILL STILL PERFORM FOUR-POINT EXTRAPOLATION WHEN POSSIBLE. (IE. DISABLED).

IOp(5/12)
Whether to allocate only two N**2 arrays for RHF: 0 1 2 Default (No). Yes. No.

Number of GVB pairs (L506). If non zero, the number of orbitals in each pair is read in format (30I2). Each pair consists of the highest available occupied from the guess (after high spin orbs are accounted for) and the lowest available virtuals. If <0, pair coefficients are read; otherwise standard initial values are used.

IOp(5/13)
Action on convergence failure (L502): 0 1 2 72 Default (2). Continue the run even on non-convergence. The ILSW flag for convergence failure is set. Terminate on non-convergence.

AND THE SYSTEM RW-FILES FOR THE APPROPRIATE DENSITY MATRICES ARE UPDATED (USEFUL IF ONE WANTS A POPULATION ANALYSIS). CONTINGENT ON SPACE. ADMP. Also redoes the fit at the end even if using fits during SCF. Number of rows in an initial transformation of MO. 0 1 2 CALCULATION IS PERFORMED (PROVIDED OF COURSE THAT ENOUGH SPACE EXISTS IN THE RW-FILES). first cycle: use initial AO densities. 200 1000 2000 10000 ADMP. CALCULATION IS PERFORMED.-For testing purposes. Fit the converged density even if fitting is not in use during the SCF. later cycles: transform the density from L121 before calculating the energy and Fock L510: Flags for MCSCF: 1 10 100 1000 10000 100000 Skip valence-valence Fock matrix elements. 73 . Use Generalized energy-weighted density routines regardless. Skip core-valence Fock matrix elements.turned on automatically in FoFDirINFC Number of Frozen Core Orbitals IRdNT. L503). REORDERING OF THE ORBITALS (MAINTAINING CONTINUITY OF THE WAVEFUNCTION ALONG THE SEARCH PATH. Use full diagonalization method rather than Lanczos. Skip valence-virtual Fock matrix elements.(Calculates directly Nact*(Nact+1)/2 Fock matrices by contracting the AO integrals with the Density matrices. CALCULATION IS BYPASSED. Just recompute band structure from stored real-space Fock matrix. Turn the current RHF run into a uhf run at the end of this link. CONTROL OF ANNIHILATION OF SPIN CONTAMINANTS (L502). 0 1 2 ON BESSEL CRITERION ON STRONGER INDIVIDUAL-OVERLAP CRITERION OFF None. (Obsolete. Do not use GEW routines even for CP. Skip core-valence Fock matrix elements. IRdNLp. use IOp(17)). Terminate after computing the 2e terms at the first iteration. State average density matrices.L510: MCSCF flags: 2 10 100 XX000 Generate MOs using UHF natural orbitals. (More input from cards See below) IOp(5/14) Special functions in L502: 0 1 10 20 100 matrices.

keep overall wavefunction the same as the initial guess. 0 1 NO YES Selection of OCBSE vectors (L506). SNRDMS. 0 1 2 By eigenvalue. PDM. Do not use Abelian symmetry in diagonalization. Yes.IOp(5/15) Apply Abelian symmetry constraints on orbitals. By orbital least change. KyDiag. Use Abelian symmetry in diagonalization. By energy least change. Lanczos starting vector in L510: -1 74 Read in eigenvector. 4 for sparse). 0 1 DONE TAU IS KEPT FIXED IOp(5/16) Diagonalization method (L502): 0 -N 1 2 3 4 5 6 7 8 1xx 2xx Default (1 for full matrices. CEM. Yes. 2 for L501 and L506). Force formation of the Fock matrix using full storage. 0 1 2 3 00 10 20 Default (1 for L502. Force formation of the Fock matrix using sparse storage.(ILzVec=-1) See below . DiagD. Pseudo-diagonalization whenever possible. Sign Matrix Method. INHIBIT PERFORMANCE OF MINIMIZATION OF ALTERNATE WAVEFUNCTION PROVIDED BY SECOND ORDER PROCEDURES (L503). CONTROLS THE AUTOADJUSTMENT OF TAU (L503). but doing the minimal amount of orbital switching to accomplish this. No. CGDMS. keep occupation of each irrep the same as the initial guess. Default (use Abelian symmetry in diagonalization). Pseudo-diagonalization with real diagonalization every Nth cycle.

Prepare for CPMCSCF(FREQ): Direct method with no storage of Hessian. 1012 for 508). then Schmidt. DEGEN=2. Default (1000) If the density matrices pass the symmetry test. 0 1 2 5 10 100 200 300 400 500 Orthogonalize C. symmetric. Use of symmetry (in L502 and L508) and linear equation convergence (in L508): 0 1 2 3 10 20 30 40 100 200 0000 1000 2000 Default (1032 for 502. Force the density matrix to have full symmetry at every iteration. Use full 2nd order convergence.LE.D-10. Bad for 1st order method. VECTORS 0 1 FUZZY=1.0 N C(1) = 1.LE. If 2E symmetry is on.FUZZY. Virtuals obtained by Schmidt orthogonalization to occupieds.V by separate Lowdin. SET TO ZERO IF Abs(F(I. DEGEN) M.J)).O. Lowdin orthogonalize C+O and V. Don't use natural orbitals each iteration. If 2E symmetry is on. Warning!! should be used only for large jobs where Hessian does not fit in memory. Tighten convergence by an extra factor of 10. DELETE COUPLING TERMS BETWEEN ALMOST DEGENERATE (DELTA E .0 IOp(5/17) CONDITION OFF-DIAGONAL TERMS OF THE Fock MATRIX (L503).O. 2nd order iteration using RFO type step + level shift and prepare for non-direct CPMCSCF 75 . Always use tight convergence.0 C(N) = 1. L510: MCSCF flags. then Schmidt. in preparation for CPMCSCF. 2nd order iteration at end. Choose LinEq convergence based on orbital gradient. Force the density matrix to have full symmetry at the first iteration. Just schmidt. Same as 30 in 502 but 20 in 508. replicate integrals so that density matrices and wavefunctions need not If 2E symmetry is on. be symmetric.14) Selection of virtual orbitals (L506). symmetrize Fock matrices and require proper density matrix symmetry.D-5 FUZZY AND DEGEN READ IN (2D20. symmetrize them to ensure that they are exactly Do not symmetrize the density matrices. 2nd order iteration using RFO type step + level shift. 0 1 Virtuals obtained by diagonalization of hamiltonians. Don't orthogonalize. choose between replicating integrals and symmetrizing the Fock matrix based on whether the current density matrix is symmetric.

Dynamic selection of density damping based on band gap and DIIS error. L503: CUTOFF CRITERIA IN SYMMETRY DETERMINATION OF M.D-7 STHRS AND SPAN READ IN (2D20.O.10000 100000 1000000 Attempt to control root flipping in CI. 2 if possible.S.D-4. otherwise 1.8) 20000000 Do SA and prepare for SA-CPMCSCF. (100-N)/100 old density. Force Square in-memory storage.ne. Do not save integrals (same as 0x). N/100 new density. Force Lower-triangular in-memory storage. Read CI vector and use it every iteration. 30000000 Do SA and prepare for Gradient of Energy difference. 40000000 Do SA and prepare for SA Second Derivative Computation (terms involving 2nd order orbital rotation derivatives not included) IOp(5/18) L502: Mixing when doing damping: -3 -2 -1 0 N MO damping at all iterations.(IRdCIV) Use full diagonalization method rather than Lanczos. scaled steepest descent is used): 0 N Default (1. Forbid in-core: force re-reading of integrals even if they fit in 2 buffers if conventional. L506. 10000000 Use State Average density matrices.J)). 10**-N. FOCK-MATRIX ELEMENT Abs(F(I.d-2). .O. L502.14) Damping (L506) Maximum rotation gradient for Newton-Raphson in L508 (above this value. Save generated integrals on disk (file 610). SPAN=5.IBuf2E). SYMMETRY IS DETERMINED IF LARGEST OFF-DIAGONAL M.J)).STHRS ELEMENTS Abs(F(I.GE. Turn off damping.SPAN ARE CONSIDERED TO BE ZERO 0 1 STHRS=1.(the weights 8F10. Force computation of raff 1 and 2 integrals even for RHF. do not convert to in-core if direct and enough memory for in-core is available. Default (-1 unless reoptimizing during Stable=Opt). IOp(5/19) Over-ride integral storage control (L501.LE. L508): -1 0 1 2 3 4 1x 2x 3x 76 Choose the best given amount of memory available. Force allocation for 1 or 2 buffer case conventional case (VV.

maximum virtual mixing for MO damping: For density damping: 0 N Default (Damp if error > 0.001) Damp if error > 10**-N For MO damping: 0 N Default. just quit when extrapolated convergence is reached. (READ ONE CARD WITH START. 0 1 NO YES IOp(5/20) Final non-DIIS iteration (L501. ACTION IF OTEST DETECTS PROBLEMS (L503). 77 . no more than 1/3 virtual component for any occupied at each iteration. CONTINUE RUN.END 2I2) (L503).T. do a final unextrapolated diagonalization after convergence is reached. IOp(5/21) DIIS error for density damping. L504). MCSCF flags: 2 10 Generate MOs using UHF natural orbitals. L502. IOp(5/22) Use of DIIS extrapolation (L501. N Rotations are turned on when SQCDF is below 10**(-N). No.PRINT F(1). 0 Default (1042) for calculations using diagonalization (2) for calculations using sparse diagonalization replacements. Orbital rotation control (L506). Yes. L502. L504). Maximum N/1000 virtual component. IRdNLp. 0 1 ABORT RUN VIA LNK1E. Extrapolation control in L506. 0 1 2 Default (no).

Yes. IOp(5/26) Type of calculation (L504). Freeze all closed. Orbital mixing control in L506. Read from rwf. Yes. Yes. mixture of energy and Use energy DIIS when commutator gives huge coefficients. IOp(5/24) Orbital freezing (L506). IOp(5/23) Flag for later points of an optimization. so that pair and hamiltonian information can be reused (L506. weight of energy DIIS in method 4. used (DIIS error/10^-N) for Use print level M in DIIS. with Fermi broadening as well. commutator. Read from chk. deciding on the fly between the two forms. 0 1 Default (exponentiate rotation angles).1 2 3 4 5 10 20 30 40 1xx Nxxx Mxxxx No. otherwise. high spin and first natural orbitals. Yes. Regular DIIS Energy-based mixing Energy DIIS when DIIS error has increased significantly or is above threshold Energy DIIS when DIIS error has increased significantly. 0 1 Optimize all orbitals. 0 1 2 Read from input stream. IOp(5/25) Rotation application (L506). with "FON" version of Fermi broadening. L509).2) . Switch from energy to commutator when error is 10^(-N) in method 3. 3 78 3rd root of CAS(2. Apply rotations sequentially. Optimize only 2nd and higher naturals. with "pFON" version of Fermi broadening.

Integrals with degree of contraction greater than or equal to N are done are regular integrals. All integrals are done as regular integrals. It will never use Raffenetti for SCF. error if Multip>1. closed for Multip=1. ROHF Triplet (a debugging option). 0 1 Default (Yes). Yes. if mulitplicity 1). If zero. 79 .2 1 0 -1 -2 Excited singlet as 2nd root of CAS(2. 0 1 2 Default (Yes. L505. the unpaired orbitals are assumed to be high spin. Number of hamiltonians to read in (L506). IOp(5/30) Whether to symmetrize final orbitals using abelian symmetry operations (L502. -1 0 1 N All integrals done as Raffenetti. GVB as CAS(2. not needed in L506). IOp(5/28) L510: Root of CI to use in MCSCF (IState) 0 -1 N Defaults to Istate=1 Read IState from cards (see below) IState = N IOp(5/29) Use of rafinetti integrals during direct SCF.2). IOp(5/27) Whether to do closed-shell calculation in L502. an open-shell singlet is assumed. Closed/Open control for L511: 0 1 2 Default. If -1. Force closed shell. Default: let FoFDir decide. Force UHF. No Yes (used for RHF direct SCF).2) GVB(1/2) Orthogonal open-shell singlet.

L510): 0 1 2 3 4 5 6 00 N00 I000 00000 10000 20000 Default (No). ONLY SUMMARY RESULTS ARE PRINTED (WITH POSSIBLE CONTROL FROM THE 'NO. Yes. SAME AS IOp(33)=3. REGULAR SYSTEM DEFAULTS APPLY HERE. Do iterations with sleazy XC grid. BUT ALL MATRIX TRANSACTIONS ARE PRINTED (BEWARE!!! MUCH OUTPUT EVEN ON SMALL MOLECULES. THE EIGENVALUES AND THE M. O. Use general DBF logic only if the DBF rwf is present. BUT AT THE END OF EACH ITERATION. Force use of general DBF logic. SAME AS IOp(33)=1. The default is CoarseGrid for iterations and SG1 for final energy. N. Force use of 1c instead of general DBF logic. No longer used. 0=normal 1=Linear approximation to Xc. Decide between 1 and 4 based on details of the calculation. Yes. 80 . IOp(5/31) How many vectors to form at a time during microiterations in L508 (NYI) and L509: 0 N Default (3 in L509). COEFFICIENTS ARE PRINTED AT THE END OF THE SCF. Thresholds similar to DGauss for convergence and integrals. BUT ADDITIONALLY THE DENSITY MATRIX IS PRINTED. Use approximation I.) IOp(5/34) DUMP OPTION. doing an inexpensive pass 0 and then full accuracy in pass 1. use loose integral cutoffs. convergence on either energy or density and always do incremental No. then one iteration with next grid up.2 No. IOp(5/32) Sleazy SCF (L502. SAME AS IOp(33)=2. No longer used. Foc formation. IOp(5/33) PRINT 0 1 2 3 4 IOp(33) PRINT OPTION.PRINT' OPTION).

Yes. REQUIRE 'NOFULLDIAG' Remember: the first digit indicating the type of function to be used. IOp(5/39) New On-Fly symbolic matrix element generator. do integrals at same accuracy as convergence until final iteration. L502). accurately. Every Nth cycle. allows different default actions for PBC. VarAcc allowed. decide based on details of problems. No. then full convergence. VarAcc forbidded because of guess=read. do integrals 3 digits more accurately than current convergence. 0 1 2 Default (checkpoint only if direct). No.IOp(5/35) Whether basis is orthonormal (L501. Yes. Checkpoint. -1 0 N Do not do incremental Fock formation. 1 2 3 Hartree-Waller functions for singlets Hartree-Waller functions for triplets Slater Determinants 81 . 0 1 2 Default (No). then 2 digits more Converge to 10**-5 with integrals good to 10**-6 first. IOp(5/38) Whether to vary integral cutoffs during direct SCF: 0 1 2 3 4 5 6 Default (same as 1). IOp(5/37) Frequency at which to do full Fock formation instead of incremental (L502). must be set. IOp(5/36) Whether to checkpoint after every SCF cycle. Don't checkpoint. Default (every 20 for direct). Yes.

Default=60 Number of vectors provided in input BEWARE !!! Davidson will execute zz updating per iteration. Default is DON'T EXCLUDE any integral Use sum of the first IState roots of a Reduced Hamiltonian as guess for Lanczos Use IState-th root of a Reduced Hamiltonian as guess for Lanczos Save first IState roots on disk for Davidson (this option will automatically call Davidson instead Print S**2 Print S**2 and its orbital components of Lanczos) IOp(5/40) Use of reaction field. value must be 0<=ll<=20 Default=0 82 22. increment field in Gen(2-4) No. Multipoles of order N. Converge only on RMS density change. Default is DON'T EXCLUDE any Use cutoff = 10**(-yy) on the product Integr*DenMat. only used now for Onsager and control of details of SCIPCM -N 0 N 00000 10000 20000 30000 40000 50000 Multipoles of order N. Update surface every iteration.e. WARNING !!! ratio (zz+k-1)/k must be equal to n. Update surface on pass 2 iterations only. Maximum allowed changed is same as RMS (i.xx0 integral yy000 100000 200000 300000 1000000 2000000 Use cutoff = 10**(-xx) on integral value to exclude contributions. Maximum allowed change is 10**N larger than RMS.50) Maximum dimension of iterative subspace. Same as 3. Update surface and restart DIIS when within 10**-2 of convergence. number specified in nroot=n. but re-use 1e matrix instead of surface terms. L510: xx yy00 zz0000 k000000 Davidson options. Option xx is used also by Lanczos if IOp(39)=10000n or 20000n Maximum dimension of reduced Hamiltonian used as guess Default=Min(NSec. Converge on energy to 10**(N)*RMS-density-accuracy Also control of iterative diagonalization . Update surface every iteration in pass 1 only. IOp(5/41) Whether to converge on maximum density change as well or instead of RMS: 0 N -1 -2 N0 in L510. Default=1 (no reduction) ll0000000 Davidson iteration at which to scale back the number of vectors WARNING !!! For overflow reasons. convergence only on maximum).. store field in Gen(2-4) Default (same as 10000). Default=IVEC Reduction factor between number of guess vectors provided and number of vectors wanted at the end (1<=k<=9).

Uses MC-SCF density to compute B88 + LYP energy (These are hard-wired since they were the only choices that gave sensible results) Replaces diagonal elements of MC-SCF CI with B88 + LYP energy IOp(5/45) Numerical Derivative Coupling calculation(for testing) 0 1 No Yes (Needs NonStd root and two cards in input stream): i3 the other vector which coupled with iVec. IOp(5/47) In L510.7: the displacement in geometry in internals in Angs.IOp(5/42) Number of orbitals to localize in L510 1 n Localize all active orbitals Localize first n (strongly occupied!) orbitals IOp(5/43) L509: Whether 5th order terms are treated explicitly 0 1 2 Default: set to 1 All 5th order terms are treated implicitly (Debug option) 5th order GG and WG terms are explicitly computed in L715 L510: DFT corrections to MCSCF on last iteration 0 1 2 No Yes. 10 Include the CSF contribution to the orbs for the DerCpl. 1 2 Prepare data for Mp2 (l906 obsolete) Compute transition spin density and SO coupling IOp(5/48) Options to be passed to CalDFT: 83 . If positive reads vector from input 4f20.8 f10. 1 to set up for CAS-MP2 or 2 to do spin-orbit calculation. If negative reads the vector from rwf.

0 1 2 10 20 Default (11. 0 1 Yes canonicalize. N words. Linear storage (only in Fock formation if diagonalization).1 Float(1/i) .) IOp(5/52) Amount of memory to allocate to stashing integrals. L510: Option for using lanczos in CPMCSCF calculations 0 1 2 No Yes Use lanczos except for the last iteration IOp(5/50) L510: Option for setting the maximum number of lanczos iterations in Direct CPMCSCF IOp(5/51) L510: Canonicalize MC-SCF orbitals by diagonalization of Core and Virt Fock operators. L510: Option for using reorthogonalization procedure in Lanczos 0 1 No Yes IOp(5/49) Use of sparse storage and Conjugate Gradient optimization instead of N**2 memory and diagonalization. Speeds up convergence in CP-MCSCF Do not Canonicalize (turn this on to maintain compatability with previous versions of code. -1 0 N None Default. also none. Diagonalization Conjugate gradient.N Control flag for CalDFT is N. L510: configuration cutoff for mp2 0 i 84 . or 22 if sparse is set in ILSW). Square storage (only in Fock formation if CG).

The state averaging will be switched off (graduately) when the degenerate region is left. IOp(56) IOp(57) IOp(58) Threshhold for switching on. default parameters Dielectric constant |N|/1000 IOp(5/55) How many HOMOs and LUMOs to solve for after CG: 0 N None.001 .0. the number of steps for switching on/off is -IOp(55). L510: see below IOp(5/56) A0 for Onsager SCRF. IOp(55) Number of steps over which the SA coefficients are brought from (0. then start after instability searches. L510: See below IOp(5/55-58) L510: Switching on a State Averaged calculation graduately. N N/1000 Bohr.050 Threshhold for switching off.0-1. in link 1003 a normal frequency calculation is performed when the optimization is in 85 . L510: See below IOp(5/57) First iteration at which to level shift and do FON.5). N>0 N<0 Solvent type N. 0 Default .001 .lt.075 When set. Energy difference larger than IOp(57)*0. (Or reversed. Usefull for optimizations or trajectory calculations where only a part of the surface is (nearly) degenerate.1 unless doing stable=opt. when the SA calculation graduately is switch off. Default is 0. Energy difference smaller than IOp(56)*0. which is usefull when a trajectory is started at a degenerate region.5). N of each. the calculation is started with coefficients (0.) When IOp(55).5-0. Default is 0.0) to (0.5-0.IOp(5/53) PCM input and solvent type. In that case.

regardless of weather that continues to decrease after the switch point.0) (default) Allways SA second derivatives THESE OPTIONS MUST BE SET IDENTICAL FOR OVERLAY 10! (only IOp(10/55) needs to be set in overlay 10) IOp(5/59) IOp(59) 0 1 (Default) No action Turn on new more flexible SA options: The old method switches SA on when you reach certain energy gap.5 crash new SA 0. for a hypothetical example with nroot=2: cycle 4 5 6 7 8 old SA 0.8 0. 86 .8 0.0).5/0.1/0. 0 1 Use global default.0001 (checks Offdiagonal element). only used with IOp(97)=11 IOp(5/60-62) Override standard values of IRadAn. instead of a State Averaged second derivatives calculation. Yes.0-1.2/0.6 0.2/0. IOp(5/64) Over-ride default value of FMFlags 0 N No.a region of (0.0-1.4/0. this can cause jobs sensitive to SA to fail to converge The new method checks the gap each cycle and will decide to increase or decrease the SA based on that result.3/0.2/0.8 0. use N.7 0.7 0. IRanWt. Turn off FMM here regardless.1 Egap <limit <limit >limit >limit >limit Note: trajectory option set in overlay 10: IOp(10/99)=n -. IOp(5/63) Whether to do FMM.3/0.Threshold for a determining an adiabatic hop threshold=n*0. and IRanGd.0/0. 1: 2: Normal computation when (0.9 0.

Use LT method (interpolation) Occupy entire points (used together with broadening) Full points for insulators. Occupy lowest NE at each k point regardless of the energies Improved LT with quadratic corrections Original LT method No concern for corrections Smearing Marzari method I Smearing Marzari method II 87 . IOp(5/74) Type of k-point integration: 0 1 2 3 9 10 20 90 100 200 Default (911). or temperature for broadening (PBC and IOp(74)=[1-4]xx). Default (3000K = 10 milliHartrees for non-PBC. 0 N No. use N. IOp(5/70) Maximum Initial temperature for FON (non-PBC). Yes. -2 -1 0 N None Start at a high temperature (limited only by DIIS error). temperature broadening for metals. Use Cholesky basis for CP orthonormal transform.IOp(5/65) Over-ride NFx parameter.10 steps FON / 20 steps PFON N steps IOp(5/73) Options for ADMP: 0 1 2 Default (2) Use Lowdin basis for CP orthonormal transform. 6000K for PBC) N degrees IOp(5/71) Number of steps to apply simulated annealing (L502): 0 N Default -.

NN IOp(5/81) Conjugate-Gradient Parameters MM NN00 00000 10000 000000 100000 0000000 1000000 Maximum Number of CG cycles per SCF iteration.G. IOp(5/79) Range around Fermi level where temperature distribution will be applied if broadening is turned on for PBC.300 400 500 900 First order Hermite-Gaussian of Paxton and Methfessel Gaussian smearing Classical Fermi-Dirac broadening No broadening (this will be Gaussian broadening with small T) IOp(5/75-78) Number of alpha electrons.8) Step size of MM. alpha orbitals. Convergence criterion 0 N 88 Defaults to 10**(-7) 10**(-N) . Maximum Number of purification cycles per CG iteration. a value will be chosen in ZInLT1. (defaults to 4 CG cycles). 0 Default. (defaults to 3 cycles). IOp(5/82) C. No preconditioning. and beta orbitals for fractional occupation. beta electrons. IOp(5/80) The maximum conjugate gradient step size -1 0 MMNN No maximum step size Default maximum (. Don't use CG DIIS Use CG DIIS Polak-Ribiere CG minimization Fletcher-Reeves CG minimization Use diagonal preconditioning in Conjugate-Gradient.

Default (1 except during Stable=Opt.1) Level shift only if the HOMO-LUMO gap is zero or insignificant (>-0. IOp(5/85) Over-riding of maximum cycles for XQC. Level shift as much as necessary for HOMO>LUMO. Just continue as usual if energy goes up. -1 0 N Default for first step (128). Use SCF DIIS with N vectors IOp(5/84) Restart in L509.IOp(5/83) Maximum SCF DIIS vectors 0 N Default (20). Level shift only if the HOMO-LUMO gap is zero.1). No. Turn off level shift after energy rises. Reduce DIIS space when energy rises from previous cycle. 0 1 No. then 4). up to twice the goal No longer used. Turn off 3 and 4 point extrapolation if DIIS is on. Yes. Turn on dynamic level shift from the beginning Turn on dynamic level shift only after FON is over. Level shift to a maximum of the Goal. IOp(5/86) Strategy options 000000 0 1 2 3 4 10 20 100 200 1000 2000 3000 4000 5000 6000 N0000 100000 Default (101100). Restart using Fock matrix in L502. Level shift only if the HOMO-LUMO gap is zero or insignificant (>-0. Reduce DIIS space whenever energy is above the lowest energy. 89 . Level shift to a maximum of 2*Goal. Reduce DIIS space when energy goes above the lowest energy. Keep level shift after energy rises. Limit is N cycles.

Yes. . 10**-N. Typically 10^-10 for molecules and 10^-12 for periodic systems. do preliminary AM1 calculation. Retain 3 and 4 point extrap. IOp(5/92) Whether to use FoFDir or FoFCou for exact exchange: 0 90 Default: normal processing based on FMM for non-PBC. IOp(5/90) Whether to generate sparse guess here. this and ZFormV should be moved to L302. set in FoFDir/FoFCou/CalDSu based on accuracy part of IOp(5).200000 off. 1 2 Yes. separate Coulomb and NFx exchange for PBC). IOp(5/88) L510: controls the amount of printing. do preliminary AM1 calculation and compare with guess from previous step in geometry optimization. IOp(5/91) Control option for chebyshev sparse control. variable=kPrint 0 1 2 3 Print only summary information Print the a(t) vector and probability for each csf Print almost everything for debugging Print everything for debugging warning! this is a lot of stuff and you will only be able to do a few cycles IOp(5/89) Linearly dependent basis control for PBC. if DIIS is on. The energy is only checked after FON has been turned IOp(5/87) Accuracy criterion in Fock matrix formation: 0 N Default.

threshold for a hop up (after a hop down) = 0. value=xxx. wait time is xxx*0. Value = xxxzyy. separate FoFDir for exchange. L510: flag hopping controls starting and stoping options (x=0 or x=1) variable=iBack for first hop being up: xxxx0 xxxx1 variable=iStNow xxx0x xxx1x variable=iSpace xx0xx xx1xx variable=iEnd x0xxx xNxxx 0xxxx Nxxxx Use full space CI basis Use reduced space in projection of alpha number of cycles to carry on before stopping the timedep code after exiting the hopping region Default stop 6 iterations later Stop time dep on cycle N after exit (if IOp(92) is negative then stop immediately) No effect Stop time dep on cycle N allowable values 1-9 Use Energy gap criteria to start timedep Start timedep imediately Hopping down (forward) Hopping up (backward) variable=iFcTD to stop the time dependent code on cyle Z IOp(5/93) Number of initial iterations for which damping is allowed: 0 N Default (10). which determines what type of gradient calculation to do: xxN Choose the basis variable=mBasis 0 1 2 3 xNx (Default) same as 1 Use a(t) basis Use mcscf basis orthogonal to a(1) and a(2) Use currnet mcscf vectors to check the code must be used with mHTest=2 91 Do with diagonalisationof Ecc variable=mTDGrd: . separate FoFCou/NFx for exchange.125 in GS How long to wait before checking for a hop after going through a hop.75 in ES (or 0. threshold =0. FoFCou for Coulomb. where: Zyy yy Z xxx Threshold for a hop down determined by probability of being on the upper state (=x*0.1 2 FoFCou for Coulomb.25 in GS) and if Zyy=125. variable=IWait.01) Determines a variable Ulimt which lies between 01 and 99 Determines if this probability is halved after the first hop default Zyy=25. L510: has different meaning depending on if you are using IOp(97)=22 or IOp(97=23) If IOp(97)=22.01) or the lower state (=(1-x)*0.1 fempto seconds If IOp(97)=23. N iterations.

01 (checks energy gap). Ras3 orbitals are empty. and for pass 0 grid in L502.04 switch timdep on.05 switch timdep off only used with IOp(97)=22 and IOp(97)=23 IOp(5/95) Option for using Davidson in RFO calculations 0 1 Yes No use Lanczos (not recommended) IOp(5/96) Over-ride IRadAn for CPHF-like step in L509. Ras1 orbitals are doubly occupied. Use grid N. and the maximum number of electrons in the Ras3 space: zzyyxxww. where ww 92 Number of Ras1 orbitals . Ras2 and Ras3. 0 N Use default. Ras1. The CAS active space is subdivided into three RAS active subspaces. on the real system PCM/ONIOM calcn. variable=mHTest IOp(5/94) PCM/ONIOM calculation 0 1 2 Standard PCM calculation PCM/ONIOM calcn. We also need to define the maximum number of holes in the Ras1 space (ie the number of electrons that can be excited out of the Ras1 subspace. In the reference space.0 1 2 N00 0 1 2 information (Default) same as 1 Only check Ecc if MCSCF energies are almost degenerate Force check on Ecc by diagonalising it (Default) no testing Testing construction of ecc Testing construction of the ecc or exx portion of hessian using the mcscf vector 3 Calculate but do not use TD gradient Testing options. on the model system L510: Threshold for turning propagation method on and off yyy xxx The first three digits determine the energy gap for turning off The last three digits determine the energy gap for turning on Threshold =xxx*0. default xxx=4 ie deltaE<0. default yyy=5 ie deltaE>0. RAS control in L510.

Needs option 80 and option 99. for detailed control of the propagation conditions see options 92-96.xx yy zz Maximum number of holes in Ras1 Number of Ras3 orbitals Maximum number of electrons in Ras3 IOp(5/97) Whether to update precomputed grid data with timing information. No.12. Yes.8 for 1.2. Yes. 0 1 2 10 11 21 Default (Yes. No.3d IOp(5/100) Tight convergence during CGDMS: 0 1 2 Default (No). 0 1 2 Default (No). hop is based on the probability of being in a specific state Propagation of the wavefunction but no hopping. the molecule continues in a mixed state (Needs (Needs also option 80) (detailed control is determined by options 92-96) option 71 and 80) IOp(5/98) Whether to save eigenvalues and orbitals at all k-points. 0 Default: 32. IOp(5/99) Grid for numerical k-integration in FT-LT method. Hopping threshold during trajectories with L510. Yes. but the hop is determined by based on the vector following method (diabatic hop) (Needs option 99 and 80) the diabatic or adiabatic criteria (whichever determines a hop first). Vector following or Root following hop alone (Needs option 80) Make a hop based on the secular equation (adiabatic hop) this option also includes a hop decision Debugging Option: Propagation of the wavefunction is switched on. 22 23 Propagation of the wavefunction. if available). No. 93 .

N. IOp(5/102) Maximum number of configurations for CAS-MP2: 0 N Default (1000).IOp(5/101) SDif test on numerical accuracy of PBC diagonalization. L510 Notes These options must be set in multiple links: L1003 iop(97) iop(55-59) iop(80) yes yes yes yes yes no no no yes L510 L118 These options must be set for the following links: IOp l118 l510 l1003 55-58 no yes yes 80 yes no yes 97 no yes yes 98 no no yes 99 no no yes 94 . 0 -1 N>0 Default (10) No test Abort of SDif is larger than N.

Only one card is needed: N. 0 1 2 4 NO ADDITIONAL CENTERS. 95 . Y AND Z COORDINATES IN ANGSTROMS (FREE FORMAT).XX-EFG YY-EFG.Z-field. IF MORE THAN ONE OF THESE IS REQUESTED.Y-coord. 8 16 32 128 Do potential-derived charges. The potential (NEFG=3). or potential. field. with N2 values in each record.12). STARTING AT EACH POINT. ONE CARD PER CENTER WITH THE X. Read grid.ZO N1. If KTape is 0.ZZ-EFG. N1 records will be written to unit KTape. READ IN COORDINATES AS FOR 1.X2. and field gradient (NEFG=1) will be computed and written along with the coordinates to unit KTape in format (4F20. POTENTIAL.Y2. Constrain the dipole in fitting charges.NEFG. Read in centers at which to evaluate the potential from the rwf.YO. EVALUATE THE PROPERTIES ONLY AT EACH ATOMIC CENTER. Three cards are required: KTape. LOCATED THE NEAREST STATIONARY POINT IN THE ELECTRIC. Evenly spaced rectangular grid. it defaults to 51. B.Z2 -. Read in a set of cards specifying a grid of points at which the electric potential will be computed.number of increments and vector. READ ADDITIONAL CENTERS.Y-field.XZ-EFG YZ-EFG Note that either form of grid should be specified with respect to the standard orientation of the molecule.Z1 N2.output unit and coordinates of one corner of grid.X1. -. THE LISTS ARE IN SEPARATE INPUT SECTIONS IN THE ORDER LISTED BELOW. Two forms of specifications are allowed: A. do not default cube.XO.XY-EFG.Overlay 6 IOp(6/15) SPECIFICATION OF ADDITIONAL CENTERS.Potential X-field. -.KTape The coordinates of N points in Angstroms will be read unit LTape in format (3F20.Y1. An arbitrary list of points. potential and field (NEFG=2).number of increments and vector. Thus if NEFG=3 for each point there will be 4 cards written per point.12).LTape. containing: X-coord.Z-coord.

Force CHELP (Francl) recommended radii. 0 1 2 Default. COMPUTE ONLY THE ELECTRONIC CONTRIBUTION. of points. CHELPG point selection. so rotate. IOp(6/18) Whether to update dipole rwf 0/1 yes/no. Default radii are those defined with the selected method. IOp(6/20) How to do electrostatic-potential derived charges: 0 -1 1 2 3 00 10 20 30 100 96 Default (1). Force CHELPG (Breneman) recommended radii. IOp(6/19) Whether to rotate exact polarizability before comparing with approximate (which will be calculated in the standard orientation).Rad) or (Symbol.Rad). IOp(6/17) DEBUGGING CONTROL (L602).IOp(6/16) Cutoffs in L602. Exact is already in z-matrix orientation. same as 1. Exact is still in standard orientation. COMPUTE ONLY THE CONTRIBUTION OF SHELL N. use as-is. but use sleazy cutoffs in mapping a grid Do all points to full accuracy. terminated . one per line. Force Merz-Kollman radii. Read a list of points at which to fit. Read in replacement radii for selected atom types as pairs (IAn. 0 1 Use full accuracy in calculations at specific points. COMPUTE ONLY THE NUCLEAR CONTRIBUTION. Merz-Kollman point selection CHELP point selection. 0 1 2 -N COMPUTE ALL CONTRIBUTIONS TO SELECTED PROPERTIES. This is like IOp(9) in L9999.

Transition density between the states given by IOp(29) and IOp(30). L602.chk file. gradients and divergence. Yes.0 Read density matrices from . L604): -1x +1x -5 -4 -3 -2 -1 N. Density values and gradients. or the HF density if the one for the current method Use the density matrix for method N (see Link 1 for the numbering scheme). No. Optimize density basis set. Use all available density matrices.Rad). Use only active atoms in the fit. All available transition densities. Read density matrices from . Density for the excited state given by IOp(29). is not available.ge. Read in density basis functions and compute populations. IOp(6/24) Frozen core: -N 0 1 2 Freeze N orbitals. 200 1000 10000 Read in replacment radii for selected atoms as pairs (I. IOp(6/23) Density values to evaluate over grid in L604: 0 1 2 3 Default (same as 3). Density values. Default (Yes).by a blank line. 97 . Fit united atoms (heavy atoms only) rather than all atoms. terminated by a blank line. Density values. IOp(6/21) Operation of L603: 0 1 2 Default (same as 2). IOp(6/22) Selection of density matrix (currently only in L601. Use the density matrix for the current method.chk file.

IOp(6/25) Whether to compute coulomb self-energy in L601: 0 1 2 O(N**5)). 0 1 No: save SCF density. Do Mulliken populations. but do not mark. Do Minimal population analysis. Don't do bonding Mulliken Populations. Yes. IOp(6/27) Choice of population analysis: 0 1 2 10 20 100 Default (12). IOp(6/28) Mark SCF density as current density. IOp(6/29) Excited state to use if requested by IOp(22). classically (including self terms . No. quantum mechanically (no self terms . Alpha. and only available for HF. O(N**4)). Beta. Yes. Spin. 98 . IOp(6/26) Which density to use in L602 and L604: 0 1 2 3 4 Default (same as 1). Yes: mark as well.requires 2e integrals. Total. Do bonding Mulliken Populations.requires 2e integrals. Don't do Mulliken populations.

using total density. 99 . using alpha and beta separately for UHF. 0 1 Make this a scratch file. Compute charges of AIMs (IDoAtC). 10. IOp(6/31) Whether to determine natural orbitals from densities: 0 1 2 3 4 5 No.. Compute energies of electrostatic interactions between AIMs (IDoPot). 0: Print the atomic occupancies of localized (spin)orbitals (default). L606: naming of RPAC interface file. default 6).s. Store only beta NOs.. default 10).**(-ITlLoc) is the convergence criterion for (spin)orbital localization (1. Name this file 'rpac. 1: Do not print the atomic occupancies. IOp(6/32) CONTROL PARAMETERS FOR COVBON in L609 (NOT TO BE CHANGED UNDER MOST CIRCUMSTANCES): 10000*MItLoc+1000*ITlLoc+100*IDcInt+IPrLoc..01*IDcInt are interpreted as lone pair MOs rather than bond MOs (1. Compute atomic overlap matrices (IDoAOM). Determine zero-flux surfaces (IDoZrF). Compute kinetic energies and multipole moments of AIMs (IDoPrp). default 9). Yes. Localized (spin)orbitals with atomic occupancies less than 0..99.9. attractor interaction lines.. Store only alpha NOs.9. Use spin density. and cage points. Transition denstiy between state IOp(29) and state N. L605.IOp(6/30) 2nd excited state for transition density: 0 N Transition denstiy between state IOp(29) and g. ring points. where MItLoc ITlLoc IDcInt IPrLoc MItLoc*NOrb*(NOrb-1)/2 is the maximum number of iterations in localization of (spin)orbitals (1. Yes..11' IOp(6/35) WHAT TO DO: 0 1 2 4 10 100 Determine attractors. This precludes calculations of atomic property derivatives with respect to nuclear displacements.

.. Maximum value of the control sum (1. Compute atomic orbitals in molecule (IDoAOs). default 2). If necessary. Include zero-flux surface relaxation terms in all atomic matrix elements (IDoSRe) Compute derivatives of atomic properties with respect to electric field (IDoSeP). IOp(6/38) CONTROL PARAMETERS FOR ZRFLUX AND OIGAPI in L609 (NOT TO BE CHANGED UNDER MOST CIRCUMSTANCES): 100 .. IOp(6/36) CONTROL PARAMETERS FOR NEGLECT OF ORBITALS AND PRIMITIVES in L609: 10000*INoZer+100*IPrNDe+IPrNAt. IOp(6/37) CONTROL PARAMETERS FOR ATINLI. Number of grid points in critical point search (1. and IEpsIn=100. 1: Do not ignore (spin)orbitals with Neglect primitive contributions below 10. default 10). If necessary. Note that IDoSRe should be set to 1 in order to obtain correct results! Also note that analytical polarizabilities have to be available but force constants have to be absent! 2000 10000 20000 100000 200000 400000 1000000 2000000 3000000 Compute derivatives of atomic properties with respect to nuclear displacements as well (IDoNuD). default 100). where MxBpIt SBpMax NGrd LookUp Maximum number of iterations in trial path determination (1. No other properties can be calculated. zero occupancies. RNGPNT.**(-IPrNDe) in evaluations of electron density and its derivatives (0 default 7). IPrNAt=5.99. Reduce accuracy so atomic charges can be computed more rapidly (IQuick).999. Use numerical instead of analtyic integration and use reduced cutoffs. default 7). augment valence electron densities with nonrelativistic core contributions Abort if pseudopotentials have been used (IHwAug=3). This option sets IPrNDe=5..**(-IPrNAt) in integrations over atomic basins (099. 99... Length of Fourier expansion for the trial path (1. Use numerical instead of analtyic integration. where INoZer IPrNDe IPrNAt 0: Ignore (spin)orbitals with zero occupancies (default).200 400 1000 Compute other atomic matrix elements (IDoAMa). AND CAGPNT in L609 (NOT TO BE CHANGED UNDER MOST CIRCUMSTANCES): 1000000*MxBpIt+100000*SBpMax+1000*NGrd+LookUp. which is a default anyway (IHwAug=0). Neglect primitive contributions below 10.9. (IHwAug=1). augment valence electron densities with relativistic core contributions..99. default 20).. Note that analytical force constants have to be available! Compute localized orbitals and bond orders (IDoLoc).

N layers. 10. default 2).. Delete selected elements of NBO Fock matrix and form a new density. This link must have been invoked with IOp(40) = 0 or 1 prior to invoking it with IOp(40)=2.**(-5-IToler) is the tolerance for the intersection search (1.. default 6). 0 1 2 Default NBO analysis ..9.. IRScal is the scaling factor in the nonlinear transformation used in the intersection search 10. default 2).9..9. 0.. IOp(6/39) More CONTROL PARAMETERS FOR ZRFLUX AND OIGAPI in L609 (NOT TO BE CHANGED UNDER MOST CIRCUMSTANCES): 1000000*IToler+100000*INInGr+10000*INInCh+1000*IEpsSf+10*IEpsIn+INTrig IToler INInGr INInCh 2).don't read input. default 5). 10*INInGr is the initial number of grid points in theta and phi in the adaptive integration subroutine (1.9.. 0 N Default (4).. IEpsSf IEpsIn INTrig IEpsSf is the safety factor used for patches with surface faults in the adaptive integration subroutine (1.. 10.99. IHowFa is the maximum distance in the Runge-Kutta integrations along gradient paths (1. IOp(6/41) Number of layers in esp charge fit... 101 .... whose energy can then be computed by one of the SCF links. (1.. Read input data to control NBO analysis. default 2).100000*INStRK+10000*IHowFa+1000*IGueDi+100*IPraIn+10*IRScal+IRtFSe INStRK IHowFa IGueDi IPraIn IRScal IRtFSe 10*INStRK is the number of steps in the Runge-Kutta integrations along gradient paths (1.9..9. default 2).. default 2). default 2).9.9.*IPraIn is the cut-off for zero-flux surfaces (1. 10*INTrig is the number of sine and cosine functions in the trial function for surface sheets 10.*IRtFSe is the safety factor used in the intersection search (1. default 6).. 3 Read the deletion energy produced by a previous run with IOp(40)=2 and print it..0001*IEpsIn is the target for integration error (1...9.. default 5)...**(-IGueDi) is the initial displacement from the critical point in the Runge-Kutta integrations (1. 5+INInCh is the initial number of sampling points in the intersection search (1. default 2). IOp(6/40) Control of link 607. must be >=4. default (1.9.9.

IOp(6/44) Type of calculation in L604: 0 1 2 3 10 Default.for tight accuracy. 0 N Default (0. N*10**-4. Compute the molar volume Evaluate the density over a cube of points Evaluate MO's over a cube of points Skip header information in cube file.4/Sqrt(#layers)) 0.IOp(6/42) Density of points per unit area in esp fit. same as 2. 0 -1 N Default . 50 is recommended. 0 N Default (1). points per unit area. IOp(6/46) Threshold for molecular volume integration. 102 . IOp(6/45) Number of points per bohr**3 for Monte-Carlo calaulation of molar volume -1 0 N Read from input Default (20) N points .10**-3 Read from input. IOp(6/43) Increment between layers in MK charge fit.01*N.

IOp(6/47) Scale factor to apply to van der Waals radii for the box size during volume integration: 0 N Default. all possible IPs and EAs. N. on non-SCF densities. 103 .01 . 6 points/Bohr. -N>4 Grid using 1000 / N points/Bohr. IOp(6/51) Whether to apply Extended Koopman's Theorem (EKT): 0 N -1 -2 Default (No). 1 digit better than desired acuracy for volumes). Coarse grid. Yes. IOp(6/48) Use of cutoffs 0 N Default (10**-6 accuracy for cubes. IOp(6/52) Number of radial integration points in L609: 0 N Default (100). 12 points/Bohr. Medium grid. Fine grid. on non-SCF densities.for debugging. 10**-N IOp(6/49) Approximate number of points per side in cube in l602/l604: 0 N -1 -2 -3 -4 Default (80) N points Read from cards. No. Yes. N*0. 3 points/Bohr. up to N IPs and EAs.

0 Default (99001).IOp(6/53) Distribution of radial points in L609: 0 N Default (cubic) Polynomial of order N. Yes. IOp(6/54) Maximum number of domains. also read in name for input file with a different grid and compare. IOp(6/56) Whether to read in density matrix from input stream in L608. Must be an unpruned grid. N. 0 N Default (100000). IOp(6/58) Grid to use in generating tables of density and potential. read in name for output file. 104 . IOp(6/55) Number of inner angular points in numerical integration in L609: -1 0 N 0 (no inner sphere) 302 N point Lebedev grid (see AngQad). IOp(6/57) Whether to generate data over a grid using the total SCF density: 0 1 2 3 No. Yes. 0 1 No. Yes. Output in the form of data statements.

-1 0 N Zero. 105 . Yes. and IRanGd. Do test as usual. IRanWt. IOp(6/65) Threshold for printing of NCS contributions. Yes. of isotropic value. N/1000 ppm IOp(6/70) Control of L610. Yes. IOp(6/63) Suppress number of electrons test in XC quadrature in L608 (for debugging with small grids): 0 1 2 Default (do test). Do correct energies and 0th order approximation Do correct energies and 0th-1st order approximations Do correct energies and 0th-2nd order approximations IOp(6/60-62) Over-ride standard values of IRadAn. IOp(6/64) Natural Chemical Shielding Analysis: 0 1 2 3 No.IOp(6/59) Approximations to Exc -1 0 1 2 3 Test superposition of atomic densities using L608: Do correct energies. of all tensor components. Suppress test. of diagonal tensor elements and isotropic value. Default (1 pmm).

.D-6). 0 1 2 Default (use if present and choose is selected in NBO input). 0 N 106 Default (1. Suppress re-orthogonalization. Save NLMOs in place of regular MOs. Yes. Yes. Save NBOs in place of regular MOs. Don't use. and other terms are being computed No. Save NLMO occupieds and NBO virtuals. IOp(6/72) Whether to read isotopes for hyperfine interractions and do hyperfine terms in L602: 0 1 2 3 4 Default (1). Yes. 10**(-N). if open-shell. IOp(6/76) Threshold for linear dependence in L607.IOp(6/71) XC functional in L610. IOp(6/74) Whether to use Gaussian connectivity in choosing Lewis structure for NBO. NMR data is available. IOp(6/75) model for CM2 charges. Use. reading isotopes IOp(6/73) Whether to save orbitals from NBO: 0 1 2 3 10 Default (No). regardless of other terms.

No. 0 1 2 Default (No). Yes. IOp(6/81) Print kinetic energy of orbitals? 0 1 2 3 Default (yes. if doing other orbital results). IOp(6/82) Tensors for hyperfine spectra. 0 1 2 Default (No). IOp(6/78) Use MOs instead of density in AtmTab. for all orbitals. for the top 5 occupieds and lowest 5 virtuals. Yes.IOp(6/77) Restraint in charge fitting in L602: 0 -1 N None. 0 1 2 Default (2). 107 . No. Yes. Use MOs.d-4 N * 10^-5. IOp(6/80) Whether to calculate Lowdin charges and Mayer bond orders. IOp(6/79) Whether to calculate Hirshfeld charges. Yes. Use density. 2. No.

2 Default. compute if there are 100 or fewer atoms Compute QEq tensors and for open-shell systems compute isotropic and anisotropic splitting Do not compute tensors. 108 .0 1 tensors.

Print higher precision normal modes. IOp(7/9) Whether to rotate derivatives back to the z-matrix orientation. 0 1 2 10 20 Default (12). with read-in isotopes. Yes. but neglect first derivatives in conversion of second derivatives to internal coordinates. Print normal mode displacements in redunant internals. If M=3. If M=2. Print both HP modes and internal displacements.91671.Overlay 7 IOp(7/6) operation of link 705 (NYI). do hindered rotor analysis. 1/1. Form the ecp contribution to the SCF forces. 3=CBSQ=0. Do not the ecp contribution to the SCF forces. Yes. 0 1 2 YES NO Yes. IOp(7/8) Harmonic frequency calculation: 0 1 2 3 10 20 30 Nxx Mxxx No. only harmonic thermochemistry. IOp(7/7) USE OF INTERNAL COORDINATES. 109 . 0/1 yes/no. with most common isotopes. Default scale factor is #N (1=HF. Read hindered rotor parameters from input. Increment the 1e derivative matrices with ecp terms. 2=CBS4=0. Do not form 1e derivative matrices. No.12.91844) If M=1.

old vector Rys DF. Old vector Rys SPDF. IOp(7/11) control of integral derivative algorithm: 0 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Default use IsAlg to decide. do both. FoFDir Rys df. FoFDir HGP df. IOp(7/12) Selection of density matrix. FoFDir Rys df (same as 7).IOp(7/10) First/second derivative control. Rys f. Berny SP. Berny SP. 0 1 2 do only first derivatives. do only second derivatives. Berny SP. IOp(7/13) Contraction with two-particle density matrices: 0 1 2 3 4 110 Default (same as 1). PRISM df. FoFDir: Berny SP. Rys df. FoFDir: Rys spdf. Use generalized density number N for both the one-electron integral derivatives and the corresponding 2PDM terms. Scalar Rys SPDF. Use external 2PDM. Berny SP. 0 N Usual SCF density. FoFDir: HGP sp. Use HF 2PDM. FoFDir: HGP spdf. FoFDir HGP d Rys f. Generate 2PDM from CIS square 1PDM (for debugging) . FoFDir: PRISM spdf. Berny SP. Use both HF and external 2PDM. Scalar Rys DF. FoFDir: HGP spd. Berny SP.

The types of derivatives are given by IOp(15). Use sleazier cutoffs in L703. Normal (6 or 5 for linear molecules). Only 1. The types of derivatives are Leave the external 2PDM on the disk instead of deleting it. Nuclear Kth order. IOp(7/14) State for CIS gradients. Defaults to 1. DO AS ACCURATELY AS POSSIBLE in L703. 10. IOp(7/18) Derivative accuracy option: 0 1 2 10 20 100 200 Compute to 10**(-8) accuracy. DO AS ACCURATELY AS POSSIBLE in L708. IOp(7/15) The nature of the perturbation(s). same as -1. while 6-7 imply use of the generalized density derivatives in L701. IOp(7/16) Number of translations and rotations to remove during redundant coordinate transformations: -2 -1 0 N 0. Form derivative 2PDM from CIS and HF derivative density matrices. Use sleazier cutoffs in L708. Electric field Jth order. Generate simulated density derivatives. Contract with external 2PDM derivatives. 111 . given by IOp(15) 0-5 imply use of the generalized density in L701. Default. DO AS ACCURATELY AS POSSIBLE in L702. USE THE ORIGINAL 'BERNY' VALUES in L702. N. and 11 are valid in overlay 7. Magnetic Field Ith order. 0 IJK 1000 Default (1st order nuclear and electric field).5 6 7 10 Generate 2PDM from CIS square 1PDM and use HF/Z 2PDM as well.

DON'T USE. Normal NUCLEAR REPULSION ONLY (USEFUL FOR TESTING). Use FXYZ in conversion of forces constants to internal coordinates (PSCF opt with HF 2nd deriv). PSCF freq=numer). Compute HF forces from D2E file and increment both FX and FXYZ (non-O11 PSCF grad and HF freq). IOp(7/28) SKIP OPTION TO DEFER INTEGRAL EVALUATION TO L703. IOp(7/31) Handling of forces contributions. Normal + Generate estimated initial force constants. Default method for initial force constants IOp(7/30) USE OF SYMMETRY IN OVERLAY 7: 0 1 USE (SUBJECT TO AVAILABILITY).IOp(7/25) Type of derivatives available. 112 . Use FX in conversion of force constants to internal coordinates. Read derivatives from checkpoint file (in Z-matrix orientation). 0 2 COMPUTE AS NORMAL. DO ALL GRADIENT INTEGRALS IN L703 IOp(7/29) MODE OF USE OF L716. 0 1 2 6 00 Normal. (HF freq. Third. same as 2. Second. 0 1 2 10 First. 0 1 00 10 Just use the forces in IRWFX.

Neglect three center one-electron integrals. Force constants and third derivatives are punched in 4E20. one card per atom. Neglect three center two-electron integrals as well. Forces are punched in 3D20. and derivatives in redundant internals only in compressed form.12 format. Do only overlap and not other 1e integrals. Punch nuclear coordinate derivatives. 0 1 2 3 4 5 1x None. (other 2nd derivative options must also be set appropriately) 113 . Punch energy. IOp(7/42) 1PDM: 0 N Use SCF total density. Punch energy.8.false.IOp(7/32) PUNCH OPTION. coordinates. Neglect four center integrals. Apply NDDO approximation.16. . Punch energy. and derivatives in cartesians and redundant internals. Neglect 2e integrals with diatomic differential overlap. IOp(7/43) 2nd order simultaneous optimization flag. 0 1 Evaluate integrals correctly. Neglect 1e integrals with diatomic differential overlap. coordinates. 0 1 .12 format in compressed form. Do punch only if second derivatives are available. forces and lower triangular force constants in format 6F12. IOp(7/40) Neglect of integrals (only option 1 works in Overlay 7): 0 1 2 3 10 20 30 Keep all integrals.true. first and second derivatives in both cartesian and internal coordinates. IOp(7/41) NDDO flag. Use generalized density N. Punch energy in format D24.

114 . IOp(7/52) Whether ECP integrals should be done in L701 as usual. IOp(7/53) Convert forces over shells to field-dependent dipole and forces over atoms (for debugging): 0 1 10 No. IOp(7/45) Controlling the projection of the reaction path. with forces done the usual way for CIS or MP2 2nd derivatives. Project the reaction path and compute 3N-7 frequencies. Update forces for a uniform electric field.2 . IOp(7/60-62) IOp(60-62) Over-ride standard values of IRadAn. 0 1 2 3 Do not project. Yes. and IRanGd. 0 1 Yes.d-6. Project using the Newton-Raphson step. Compute optimimum lambdas. IRanWt. (debugging option: compute fifth order WG and GG terms in L715) IOp(7/44) Handling of an applied electric field. The point is a stationary point.true. No. Project using forces if the RMS force is larger than 1. -1 0 1 2 Do not add electric field terms to forces. Update forces for the self-consistent reaction field (SCRF) method Update forces for a uniform electric field.

Yes. Yes. Turn off FMM here regardless. IOp(7/70) Do vibro-rotational analysis: 0 1 2 Default (No). IOp(7/71) Do vibrational 2nd order perturbation: 0 1 No Yes. 0 1 2 3 Default (1). Currently lots of hacks to determine where we are in the process instead of different values of this option. Default (Yes. IOp(7/64) Type of simulated spectrum in output.IOp(7/63) Whether to do FMM. -1 0 1 No. No. Lines Lorenzians Both IOp(7/65) Harmonic constraints with respect to initial structure during geometry optimization. IOp(7/72) Read additional parameters for anharmonic computations 0 No 115 . 0 1 Use global default. if ref structure is present and has non-zero force constants).

Copy fit density over real density and do P(Fit)*Jx*P(Fit). Prohibit FoFCou. IOp(7/77) Debuging options for DBFs: 0 1 2 3 4 Normal processing. 10^-12 for PBC. Yes. Turn off 1c logic for 1c DBF case. IOp(7/76) Over-ride use of FoFCou in L703: 0 1 2 Normal processing. 10**(-N). Force FoFCou. IOp(7/75) Threshold for printing redundant internal contributions to normal mode displacements: 0 N -1 Default (10%) 10**-N Zero (all printed). Omit subtraction and do P(Fit)*Jx*P. The threshold is automatically lowered for each mode until 90% of the absolute displacements are included. 116 .1 Yes IOp(7/74) Non-equilibrium PCM gradients: 0 1 No. 10^-10 for molecules. IOp(7/87) Accuracy in FoFDir/FoFCou/CalDSu: 0 N Default. Clear real density and do -1/2 P(Fit)*Jx*P(Fit).

(IJ/KL).(IJ/KA). 0 1 Test that SCF has convergd. otherwise same as 3. No. BUCKETS FOR SEMI-DIRECT MP4DQ. Do not test SCF convergence (mainly used for testing).(IJ/AB).(IA/JB).(IA/JB). -1 0 Yes. Full transformation if this is consistent with MaxDisk. otherwise same as 4. 0 1 2 3 4 5 6 7 BUCKETS FOR MP2: (IA/JB).(IK/KL).Overlay 8 IOp(8/5) Whether to pseudocanonicalize ROHF orbitals. CISD or MP4SDQ or MP4SDTQ. BD: (IJ/AB). BUT INCLUDES (IA/BC). IOp(8/6) Bucket selection. BUCKETS FOR STABILITY: (IA/JB). CISD. QCISD. 0 1 2 Default (No). Yes. IOp(8/9) Debug control (L802): 117 . IOp(8/8) Whether to delete MO integrals in L811. Full transformation if this is consistent with MaxDisk. BUCKETS FOR CID OR MP3: (IJ/AB). THE COMPLETE SET OF TRANSFORMED INTEGRALS. No. IOp(8/7) SCF convergence test.

. Force N orbitals per pass. 1 <= N <= 89 selects frozen-core type N: The largest noble gas core is frozen. Force semi-direct mode 3 if IOp(6)=3. Default (10000) Do not symmetry compress transformed integrals. . Force sorting for output bucks.. a card is read in indicating the start and the end.) 30000 100000 Symmetry compress transformed integrals only if RHF. Direct Transformation Control (L804. Force output bucket in Core antisymmetrization. If IOp(37) is 0. virt-rep1. The next to the largest noble gas core is frozen. Default. A negative value for the end deletes the top virtuals.virt-rep2. reordered in the order of representations like occ-rep1. For basis sets with double-zeta cores. Do symmetry compress transformed integrals (buckets) (This will cause windowed MOs. Default (200). Eigenvalues and symmetry assignment vectors will be put in correspondence with vectors.0 -N Operate normally. G2 frozen-core: the largest noble gas core and main group d orbitals are frozen. (Upper triangle of symmetry compressed integrals for IOp(6)=5 or 4 only!) Reorder MOs. eigenvalues and symmetry assignment vectors according to ther representations IOp(8/10) Window is selected as follows: -N 0 N 1 2 3 4 90 91 92 93 94 000 118 Use the top N occupieds and lowest N virtuals. core virtuals are also frozen. Use all MOs.occ-rep2.. The window is recovered from rwf 569. The window is specified by IOp(37-38). L811): 0 1 2 3 10 20 30 100 200 1000 2000 3000 4000 00000 10000 20000 Operate normally. Force semi-direct transformation.. Force transformed integrals in Core algorithm.. Generate and test RInt3 array (L804). Force semi-direct mode 2. Read a list of orbitals to freeze. Force semi-direct mode 4 if IOp(6)=3. The largest noble gas core and main group d's are frozen.. The window is recovered from file 569 on the checkpoint file. same as 4. Force semi-direct mode 1. except that the outer sp electrons of 3rd row and later alkalai and alkalai earth elements are retained. Accumulate MP2 force constant terms in direct fashion Write the MO basis first derivative ERI's to disk Force fully in-Core algorithm (L804 only).

kill a frozen-core job if there there is significant core-valence mixing in the canonical orbitals 00 10 20 Default. e. Read 'old-style' drt input cards. 0 1 2 Default. 119 . IOp(8/14) Control of drt input. Suppress such a test (CPHF may still be done for such a case).. Use overlap with atomic core orbitals from Core Ham to choose core orbitals.g. Used to select output mode. 0 1 Output to Gaussian system buckets. and number of electrons test. IOp(8/13) Control of output. 0 1 No. This is done when IOpCl=0 or when IOpCl=1 and the calculation is rohf or gvb. Also.001. Kill the job if there is no correlation energy.0 or the smallest difference between occupied and virtual orbital energies is less than 0. IOp(8/11) MO coefficient. IOp(8/12) Calculation of frozen-Core contributions.10x 20x 30x Use orbital energies to choose core orbitals. Calculate 2 J . Use overlap with atomic core orbitals from Harris to choose core orbitals.K over deleted orbitals and add to Core-Hamiltonian. Kill the job if any mo coefficients are greater than 1000. orbital energy. 0 1 Take necessary input from Gaussian data structures. same as 2 Just print a warning message. IOp(8/15) Control of DRT output. Output transformed integrals for DRT-CI calculation. same as 10. if there is only 1 electron or 1 virtual spin-orbital.

Uij. Write DRT output to Fortran unit 'drttap'.x = 0.x) / (Ei-Ej) Note that this blows up for degenerate orbitals and is intended primarily for debugging. Magnetic Field Ith order. Electric field Jth order. Non-canonical. Integral Block Size = N. IOp(8/20) Which terms to include in L811: 0 120 Default (same as 11).x/2 Canonical virtuals. IOp(8/17) Specification of integral block size for GUGA CI programs.x = -Sij.x . Canonical.x.EjSij. Uij.x = -Sab. Canonical occupieds.x = -1/2 Sij. Excitation level = N. (only if integral derivative file is being written) Excitation level for SDGUGA-CI. 0 N Default let program decide. Uij. same as 3.0 1 2 Write DRT output to RW-files. Uij. Nuclear Kth order.x = -Sij.x Uji.x = (Fij. IOp(8/16) Maximum number of orbitals per pass in L811. except canonical in frozen-active blocks. Do both. . Non-canonical. 0 N Default excitation level = 2.x. Uij. IOp(8/18) Which type of derivative transformation to do in L811: 0 1 2 3 4 5 6 Default.x = -1/2 Sij. Uab.x/2 IOp(8/19) The nature of the perturbation(s) in L811: 0 IJK Default (1st order nuclear and electric field). Non-canonical.

but use multi-batch logic. IOp(8/27) Maximum amount of disk to use in L804 and L811: 0 N Unlimited.1 10 MO derivative times integral term.. L805. This only applies if the integral derivatives are not stored.. -3 -2 code.. Requested disk usage. set NOA=NOB=N for purposes of transformation). N words. Do as many in a batch as can be overlapped with sorting space for half transformed integrals..e. IOp(8/29) Maximum number of perturbations per batch in L811: (only applies if integral deriv file is written) -3 -2 -1 0 1 N Do not use batching logic. Look there for more information. -1 0 N Use as much as needed for maximum efficiency. Do a single atom at a time (minimum disk usage).e. IOp(8/28) Hack number of occupieds for full ci using links 921 or 922: -1 0 N Transform all orbitals (after freezing Core) as occupieds (i. Default (-1) N evaluations and hence N coarse tiled batches (1. MO times integral derivative term. independant of MAXDISK. subject to the limit imposed by MAXDISK (IOp(27)). Default (same as 1). Use an amount which is similar to the maximum disk usage in other parts of the MP2 frequency . N triplets. IOp(8/22) These options control the in-Core post-SCF link. Do one batch. Transform N orbitals (after frozen Core) as occupieds (i. This will determine the number of times AO integrals and derivatives are evaluated unless overridden by IOp(31).6 are the currently implemented options) 121 Use as much as desired. transformation). set NOA=NOB=NROrb in No.

No. IOp(8/31) PERFORM PRIMITIVE POST-SCF OPERATIONS (NOT CURRENTLY FUNCTIONAL). 0 N Let the program choose (make it as large as possible) maximum fine tile batch size. Default on whether to make Poo and Pvv for MP2. (Yes if Ix is not stored. 0 1 2 00 122 Default (Yes). . up to 9. Explicit control of the fine tile batch size (largely a debugging option. i<=jab alpha-beta only for closed-shell). Yes.IOp(8/30) Type of window. IOp(8/35) Output format for closed-shell and debugging control: (only for when integral derivative file is written) 0 1 2 10 Default (consistent with integrals for open-shell. 0 1 NO YES IOp(8/32) Whether to do CI in the interacting space only. Do extra debugging computations. All. Set up /Orb/ for a full window but then blank the wavefunction coefficients in L804. Store only the unique AB integral derivatives (gO2V2/4. Test window. IOp(8/36) Whether to update force constants with the MP2 product of MP2 integral derivatives term (only applies if integral derivative file is not written). Set up for full but zero Core MOs. order g i. Interacting only. Set up /Orb/ as indicated by IOp(10). 0 1 -1 Default. 0 1 2 Default (all spin-eigenfunctions). only for no-Ix routines).=j a<=b) for closed-shell AA and AB consistent with integrals. no otherwise).

Use ROMP2 approach. yes otherwise. Force not to rotate MOs. Boys method. but save MOs. IOp(8/40) Handling of ROHF window: 0 1 2 Default (2). 0 1 2 3 00 10 20 Default. Rotate MOs to compute the displaced overlap. No. No localization. Population method. transformation. Take reference MOs from disk if available. Yes. Force to rotate MOs. IOp(8/38) Integers specifying the window to use. transforming only alpha orbitals. forming pseudo-canonical alpha and beta orbitals and doing UHF Treat as RHF. IOp(8/41) Transformation of spin-orbitals (alpha only) within occupied and unoccupied orbital subspaces by minimum orbital-deformation (MOD) method. 0 No 123 . No. IOp(8/39) Localized orbital method adopted in SAC/SAC-CI.10 20 Yes. No for the 1st geometry of opt. IOp(8/42) Whether to reorder MOs during potential surface exploration. use unity as rotation. 0 1 2 3 Default. No. Boys + population method. If C1.

N -N Use N points for MP2. K-point at which to apply correction. Yes. IOp(8/45) Type of quasiparticle job: 0 -1 1 -N N Band gap. 0 1 post-SCF. Ionization potential. 0 N Use the k-point for which the hoco is highest and luco is lowest.1 2 00 10 000 100 0000 1000 Yes.MOs are canonical HF orbitals. Input orbitals are not canonical HF and pseudocanonical orbitals must be generated here for the 124 . IOp(8/44) K-point specification for MP2 band correction. Use N points and set up for band gap correction. Default . N-th occupied band at the k-point for which the hoco is highest (by default) or at k-point N-th virtual band at the k-point for which the luco is lowest (by default) or at k-point specified specified by IOp(44) by IOp(44) IOp(8/46) Indicates special case of non-HF calculation. Electron affinity. (for SAC-CI single point calculation) Use orbital energies in ordering Don't use orbital energies in ordering Use second moments in ordering Don't use second moments in ordering Use dipole moments in ordering Don't use dipole moments in ordering IOp(8/43) Number of Laplace points to use.

Full list. Active atoms. but blank contributions from inactive atoms. No difference from 2 for overlay 8. 125 . Full list.IOp(8/47) Whether 804/811 should generate results compressed over active atoms: 0 1 2 3 Default (2).

MP4(SDTQ). CCSD. WITH EUMP3. FULL FOURTH ORDER PERTURBATION THEORY IN THE SPACE OF SINGLE. COUPLED CLUSTER THEORY WITH SINGLE AND DOUBLE SUBSTITUTIONS. MP4(DQ). BD. FOURTH ORDER PERTURBATION THEORY IN THE SPACE DOUBLE AND QUADRUPLE SUBSTITUTIONS. CCD.Overlay 9 IOp(9/5) METHOD 0 1 2 3 4 5 6 7 8 9 CIDS. DOUBLE. ECID IN CID. L914: MAXIMUM NUMBER OF EXPANSION VECTORS IN DAVIDSON SCHEME 0 N 200 VECTORS N VECTORS **** NOTE: WHEN EXPANSION VECTORS EXCEED THE MAXIMUM. COUPLED CLUSTER THEORY WITH DOUBLE SUBSTITUTIONS. IOp(9/6) L913: CRITERIA FOR TERMINATION OF THE ITERATION 0 -1 N DEFAULT CONVERGENCE CRITERION AND MAXCYCLE READ IN MAXCYCLES AND CONVERGENCE CRITERION (I2. . DOUBLE AND QUADRUPLE SUBSTITUTIONS. QCISD.D18. WITH THE CORRELATION ENERGY. THIRD ORDER PERTURBATION THEORY.13) Max N cycles. CI WITH ALL DOUBLE SUBSTITUTIONS. MP3. CONFIGURATION INTERACTION WITH ALL SINGLE AND DOUBLE SUBSTITUTIONS. ECISD IN CISD EUMP3 IN MP3. TRIPLE AND QUADRUPLE SUBSTITUTIONS. FOURTH ORDER PERTURBATION THEORY IN THE SPACE SINGLE. CID. IOp(9/7) UPDATE THE ENERGY IN COMMON/GEN/ 0 1 126 YES. DAVIDSON RESTARTS WITH CURRENT EIGENVECTORS AS INITIAL GUESSES. MP4(SDQ). AND EUMP4 IN MP4 CALCULATIONS YES.

10**-5 wfn. DD4RQ (closed-shell).3. wavefunction for L914). fast and R where possible). DD4UQ Use DD1R. 42 for RQCI. Original routines.2. Only active in L914. L914 single point:n: 10**-4 wfn. 127 . and 31 for UQCI. UMP42. Use DD1. with a full transformation). Number of roots in 907 and 919.e. 10**-6 wfn. L914: State of interest: 0 N WE ARE NOT DOING GRADIENTS. UMP42.2 7 YES. same as 1. NO IOp(9/8) L902: Constraint on output wavefunction for stability calculations (see link 902). Use DD[1-3]R and UMP4xR (closed-shell).3. default 1 in 907 and 10 in 919. Term and method selection for debugging in 906.4) for first iteration Use DD[1-3]R and UMP4xR (closed-shell) on 1st iteration Original code for 2nd and later iterations. UMP41R. FP OR CIS-MP2 WE ARE INTERESTED IN THE NTH EXCITED STATE IOp(9/9) Convergence criterion (on energy for L913. 10**-8 energy. follow /Orb/.. L913: Whether to use fast routines: 000 1 2 10 20 30 40 000 100 200 Default (no Slava. 10**-6 wfn. Slava routines. UMp41U. 0 No. The defaults are 22 for RCI. WITH EMP4(SDQ) OR EMP4(DQ) IF SINGLES ARE NOT AVAILABLE.2. Default. IOp(9/10) Test flag in link 902 Whether to do "fake" frozen-core (i. UMP43. 11 for UCI. UMP41. Original code (DD1. L913 gradient: L914 gradient: N 10**-N. UMP43. 0 Default: L913 single point: 10**-7 energy.

but with two ranges on the same line Force N**3 algorithm in GFSCMA. Force direct computation of contributions. IOp(9/14) Non-iterative corrections: ICNonI 0 1 2 3 128 No. . Yes. but save the amplitudes. Normal production of intermediates (in-core if possible). IOp(9/11) Flags for Green's function calculations: 0 1 2 00 10 100 1000 10000 Normal use of MO integrals. Read EMin. Yes.1 2 3 For AO usage (NYI here).QCISD(T). Same as 2. and store full /Orb/ back on disk. and pole strength warning level on one line. Force direct computation of contributions. IOp(9/13) Symmetry constraint of output wavefunction from stable=opt: 0/1 yes/no. Fourth-order triples (NYI). Fourth and fifth order singles and triples . Read window of MOs to refine in the same format as 801. Include triples? IOp(9/12) Test flag in l902. Test flag in l902. note number of frozen core and virtual and reset /Orb/ for full. Force use of sort for intermediates. BD(T). EMax. for open-shell. Spin projection control in L913: 0 1 2 Default (1) Do basic projection. Link 909 only.

Force in-memory algorithm (fully direct MP2.E. L914: Control of in-core integrals for W(Tilda): -6 -3 0 1 Force in-core storage. Default (same as -3) Use disk storage for partially transformed integrals handling M occupieds at once. -2 -1 0 M Force a single integral evaluation (two for UMP2) using disk-based algorithm. Use AO integral algorithm (L914 only). requires 2OVN words of memory for E2. using the fully out of core allgorithm. in Tran4D. Do a maximum of (-N-6) occupieds per pass. IOp(9/16) L906: Control of (Semi-) Direct MP2: -N -6 -5 -4 -3 to disk. but do E4T as well. FOR METHOD = 129 . Do Lagrangian in L906. but also force use of the fully out-of-core algorithm Try to minimize integral evaluations. suppress in-core storage. (IOp(5)). otherwise spilling algorithm in Tran4D. using fully direct methods if possible. 2N**3 words for derivatives). IN THE FORMATION OF A NEW WAVE FUNCTION. IOp(9/18) ITERATION SCHEME: DE= (IN A(S)=W(S)/(DE-DELTA(S)) I. default: in-core if possible. Do gradient in L913. L913. IOp(9/17) Auto-adjustment of tau in L918. but also force use of the fully out-of-core Force a single integral evaluation as for -2. 0 USE DE DEPENDING ON THE METHOD USED. included Z-amplitudes if necessary. Force the fully in-core algorithm. Try to minimize integral evaluations as for -3.4 Same as 2. Functional to use in L914. IOp(9/15) Type of derivative information generated: 0 1 2 None. Do AO derivatives and Lagrangian in L906.

130 . IOp(9/22) Conversion factor in L919.->DE = 0. ALWAYS.1->. ALWAYS. IOp(9/21) Guess for eigenvector of y-matrix in link 902. 10**-N. 0 1 2 3 4 5 00 10 100 Default: CI using old extrapolation. QCISD using RLE. Default of 10**-8. Use BFGS. No (used in HF second derivative calculations).GT.0.DE = W(0)/A0.4. Use scaled A as guess for Z. 0 1 Yes. IOp(9/20) Whether to update the total energy with the MP2 energy in L901. Do not extrapolate. Use DIIS. 1. FOR METHOD .10.3. Reset RLE for Z iterations. 1 2 W(0)/A0. -1 0 N Read in factor in format D20. Use old extrapolation for CI. Use RLE.5) DE IS NOT REALLY NEEDED SINCE THE WAVE FUNCTION FORMED NEVER GETS USED. NOTE THAT FOR PERTURBATION METHODS (METHOD=2. IOp(9/19) EXTRAPOLATION. IOp(9/23) Localization of orbitals in L919. Use A as guess for Z. 0.

Out-of-core method. AT ONE CYCLE GIVEN BY INPUT (I3) YES. IOp(9/25) PRINT PAIR CONTRIBUTION AND WEIGHT TO CORRELATION ENERGY 0 1 2 3 4 NO YES. AT THE END OF CI YES. Maximum order of perturbation theory in L921 and L922. SUM(S) A(S)**2 = 1 (ALL S) NOTE: PERTURBATION THEORETICAL RESULTS ARE VALID WITH NORM=0 ONLY 131 . Localize virtuals. The functional is given by IOp(17). Localize occupieds. Read in configurations. Localize both. Jorgensen-Linderberg Hermetian RPA. AT FIRST CYCLE AND AT END IOp(9/26) NORMALIZATION OF THE WAVEFUNCTION 0 1 NORMALIZED TO A(0)=1. Rettrup-Davidson RPA. Default (same as 10). AT EACH CYCLE YES. Singlet states. Choose configurations by simple truncation. In-core method. Correction to CIS in L914: 0 -2 -1 1 2 No CIS-DFT (in primitive energy code) CIS-MP2 (in primitive in-core program) CIS-MP2 (in MO Basis disk routine) CIS-DFT (in production code).0 1 2 3 00 10 20 000 100 0000 1000 00000 10000 None. Triplet states.

Compute the CI one-particle density matrix. Do not form the CI one-particle density matrix. Lee IOp(9/37) Maximum dimension for the QCISD extrapolation. MP2 energy). Same for DIIS extrapolation. Do not print coefficients. IOp(9/30) Calculation of the one-particle density matrices: 00 1 2 10 20 Default (21 for CI. Scan the 'A' vector and print all coefficients having coefficients greater than 0. Compute the density correct to second order (NOT the same as the density corresponding to the Do not compute the density correct to second order. IOp(9/36) Compute the T1 Diagnostic of T.default size is ten.0001*N. IOp(9/28) PRINTING OF DOMINANT CONFIGURATIONS. The maximum dimension is 25. force fully direct method by default. Scan the 'A' vector and print all coefficients.IOp(9/27) Maximum amount of disk to use in L906: -1 0 N No disk. Print all coefficients every iteration. 0 -3 -2 -1 N Default (print coefficients 0. Use as much disk as needed for a single pass. For BFGS extrapolation.J. IOp(9/31) Print vectors and matrices in 902 and 918 0/1 no/yes. N words.1 and above). 22 otherwise). 132 .

Converge on gradient only Convergence on gradient is for extrapolated CI and QCISD procedures. OR NUMBER OF STATES TO PRINT OUT INFORMATION FOR WHEN USING DODIAG: 0 N -N DEFAULT TO 2 LOWEST N STATES READ IN PRINCIPLE COMPONENT OF N GUESSES (DAVIDSON). the previous job indicates wavefunction not just expansion vectors has converged).IOp(9/38) Minimum dimension for the QCISD extrapolation. the smallest dimension one and the default is three. IOp(9/40) Reference wavefunction for MP2 in L906: 0 1 2 Default (HF). For BFGS extrapolation. For DIIS extrapolation.Converge on energy only 2 . L914: Pick out guesses from restart file or othogonalize guesses to the states already on restart file (IOp49 must be set to 1 or 2 for this option to be valid) 0 N -1 Just take guess from restart file Make N additional orthogonal guesses to those present Read which N states to use (free format integers) *** WARNING: The states on the restart file MUST be orthogonal to the convergence requested (ie.Default: energy and gradient. HF. the only dimension is IOp(39) L913: Type of convergence test 0 . THRESHOLD FOR PRINTING EIGENVECTOR COMPONENTS in L914: 0 N ITHR = 1 ITHR = N WHERE THRESHOLD = GFLOAT(10)**(-ITHR) IOp(9/41) L914: NUMBER OF STATES TO SEEK WHEN USING DAVIDSON. FORMAT I5 ON LAST CARD BEFORE EOF 133 .Converge on energy and gradient 3 . The maximum dimension is eight. CASSCF. 1 .

In-core.IOp(9/42) METHOD AND MATRIX BLOCKS TO WORK ON in L914 (See below) -NNN 1 2 3 0 333 BITS 1 NYI NYI 2 20 200 3 30 300 Mapped directly to NNN below. AO basis.BB 10 100 AA. DEFAULT IS: 3 (RHF REFERENCE STATE) (UHF REFERENCE STATE) MATRIX AA.BB AB BA AA. BASIS --|-> FORCE DODIAG TO FIND ALL ROOTS --|-> FORCE DAVIDSON IN M. 222. Mapped to 2.O. BASIS -- IOp(9/43) How to handle subsequent Davidson Iterations in L914: 0 1 2 If this is not a restart.BB AB BA AB BA METHOD -|-> FORCE DAVIDSON IN A. MO Mapped to 3. then half the number of states at the second iteration. IOp(9/44) Density matrix control for filling RWF 633 in L914: 0 1 2 3 states Same as 2 Do densities of each excited state Do densities and transition densities from ground Do densities. a restart. If this is Force Davidson to half the number of states at iteration 2.O. 333. transition densities from ground. or 30 as appropriate. or 20 as appropriate. then don't. and transitions densities among all excited 134 . Force Davidson not to half the number of states at iteration 2.

0 1 Use Phycon to convert to eV's Use old conversion to eV's IOp(9/46) Control of Davidson Convergence in L914: <0 0 N Use Ortvec convergence only Converge on the number of roots .IOp(41) Converge on Ci Amplitudes for N lowest states IOp(9/47) Control of Davidson Iterations in L914: 0 1 2 Usual Don't do any iterations (guess=print) Stop after first iteration IOp(9/48) RESTRICTION ON TYPES OF ROOTS (DAVIDSON RHF ONLY) 0 1 2 3 GUESS ONLY SINGLETS Same as 0 GUESS BOTH SINGLETS AND TRIPLETS GUESS ONLY TRIPLETS NOTE: A SINGLET GUESS MAY RESULT IN A TRIPLET ROOT IN EXTREME CASES (SMALL NUMBER OF ROOTS SOUGHT) IOp(9/49) INITIAL GUESS VECTORS 0 1 2 3 4 MAKE A GUESS BASED ON DIAGONAL ELEMENTS USE GUESS VECTORS ALREADY ON RWF USE GUESS VECTORS ALREADY ON CHK GENERATE GUESSES FROM CIS DENSITIES on CHK GENERATE GUESSES FROM CIS DENSITIES on RWF 135 .IOp(9/45) Debug option for comparing previous results in L914.

IOp(9/74) Over-ride default choice of frequency dependence of the XC functional in L914: 0 N Use default value. Use form N (see IOp(88) in overlay 5). Yes. No. IRanWt. use equilibrium. IOp(9/73) Whether to do non-equilibrium solvation in L914: 0 1 2 Default (Yes. no for stability). IOp(9/72) Whether to computed frequency-dependant polarizabilities.IOp(9/60-62) Over-ride standard values of IRadAn. 0 1 2 Default (No). IOp(9/70) 1 to force TDHF in L914. IOp(9/71) Whether to do an extra iteration after Davidson convergence. No. Yes. if doing excited states. Yes. and IRanGd. IOp(9/75) Whether to save amplitudes and integrals in L906: 136 . 0 1 No.

Do 2nd order. i. 0 -N N Default .0 1 2 Save only if doing second derivatives (SqS12 set).p')). Boys. Minimal population. Use 10**(-N) IOp(9/83) Localization Method. No localization. don't save (default). IOp(9/84) Save CBS localized orbitals to RWF (this will overwrite the SCF orbitals. IOp(9/82) Convergence tolerance for CBS localization. Population Boys+Population. save them. NStart. Get the lowest energy value between CBS(N) and CBS(NVirt).e.5 (assuming CBS-4 calculations. 0 1 No. intended for visualization). 6-31+G(d'. Localize core even if not needed. Save amplitudes. Calculate the extrapolated value at N only. Yes. IOp(9/85) Flags for SAC-CI 137 . Default (4). IOp(9/81) Minimum number of Pair Natural Orbitals (PNO) to start the extrapolations from. 0 N Use the default. Save amplitudes and integrals. -1 0 1 2 3 4 5 10 100 No localization.

IOp(9/86) Whether L906 should generate data compressed to active atoms during mp2 frequencies with ONIOM: 0 1 2 Default (2). Yes. No. 138 .

0 1 2 00 10 20 30 100 1000 10000 20000 No. D E(MP4) /D R Default CPHF usage (Z-vector unless HF D2E) Full 3*NAtoms CPHF. Use old Px/Wx digestion code. Z-Vector method. Do DFT 3rd derivatives. D E(CCSD/QCISD) / D R Calc. Default derivative processing . Partially coded but NYI for high-spin ROHF. D E(CISD) / D R Calc. Use new Px/Wx code but save both S1 and F1 over MOs. Setup for external processing of W and Z. D E(CCD) / D R Calc. Compute F1 and S1 derivative terms here. D E(MP2) / D R CALC. Available for RHF and UHF. save as little data as possible.e. Test Z-Vector using full CPHF. Do hyperpolarizabilities for second-harmonic generation.Overlay 10 IOp(10/5) CALCULATION OF FIRST DERIVATIVES OF POST-SCF ENERGIES. D E(MP3) / D R Calc. D E(CID) / D R CALC. No contributions to the force constants are done here). Only implemented for closed-shell and UHF. Use new Px/Wx code and don't save S1 but do save F1. IOp(10/6) Calculation of the second derivatives of the SCF energy. D E(CIS) / D R Calc. Yes. do D2 E(SCF) / D R(I) D R(J) Setup For MP2 2nd Derivatives (i. Don't process any derivative terms here. Compute dipole derivatives using only electric field CPHF and F(x) matrices. 0 1 2 3 4 5 6 7 8 9 00 10 20 30 000 100 200 NO CALC.just set up here unless doing HF 2nd derivatives simultaneously. D E(BD) / D R Calc. Set up for GIAO MP2 calculation. Default: use new Px/Wx digestion code if possible. 139 .

D-9.D-11 for Z-Vector CPHF.A) contributions. Yes. possibly reverting to the old (one variable at a time) method in Invert the A matrix directly. Expand each variable in a separate expansion space. Electric field Kth order. Solve all equations together. IOp(10/9) Whether to compute Born-Oppenheimer corrections. Nuclear Lth order. IOp(10/10) Control of CPMCSCF during avoided crossing/conical intersection searches. except 1. Magnetic Field Jth order.D-N. 1. the secondary solution. IOp(10/8) Selection of linear equation solution method. never invert directly. 0 1 2 3 Default (same as 2). 0 IJKL Default (1st order nuclear and electric field). 140 .IOp(10/7) RMS CONVERGENCE ON C1(I. 0 N Default: 1. The max element is tested against 10* this value. 0 -1 N Default invert directly if there is enough memory. IOp(10/11) Largest matrix for direct inversion in LinEq2. N. 0 1 No. Nuclear magnetic moment Ith order. IOp(10/13) The nature of the perturbation(s). Always use DIIS.

IOp(10/16) Convergence in secondary linear equations (only for simultaneous solution). Convergence is 10**(-N) for max and rms. Ignore old vectors. C2. S1. Don't update dipole Update polarizability. Convert /Orb/ to full. Note that because of numerical instabilities in the simultaneous solution method. This may be acceptable in the electric field second order CPHF. Save as 2. but use of electric field expansion vectors for nuclear coordinate CPHF can cause errors of up to 1 cm**-1 with current tolerances. but delete at end of link. which is used only for one term in polarizability derivatives and for which the accuracy requrirements are less stringent. Delete vectors at end of each CPHF.0). 0 N Use standard machine tolerance (MDCutO) on maximum and rms. =2 Save vectors at end. Pass vectors from 1st to 2nd order CPHF. This option is normally used to pass 1st order electric field results to the second invokation of 1002 during frequency calculations. 0 1 2 10 20 100 Default (yes if IOp(5). reusing old expansion vectors for new B vectors can reduce accuracy. Force 2nd order cphf for polarizability derivatives.IOp(10/14) Whether to update dipole and polarizability derivatives. Don't update polarizability. 141 . 0 1 2 3 00 10 20 Default (=1 if IOp(8)=1 and electric field only and no derivatives are being computed. otherwise). Do C1. but leave the full version of /Orb/ on the disk. IOp(10/15) What to do with expansion vectors from the linear equations. for debugging frozen-core with integrals over the full window. and S2 off the AO 2PDM. Update dipole.eq. Default (Use old vectors if available). Use old vectors if available. IOp(10/17) Frozen-core: 0 1 2 3 Default (use AO 2PDM for Lagrangian only if orbitals are frozen in /Orb/).

IOp(10/18) Whether to do correct or approximate CPHF. 0 1 2 Default (yes). and hence the U-matrices are set equal to the B-matrices (i. No. uncoupled Hartree-Fock is used). Read the 2e integral files. No. 0 1 2 3 CPHF is done correctly. Don't use integrals. 142 . Only a single set of products AX are computed. i. Yes. The U-matrices are set to zero. and full MO Fock matrix derivatives in permanent rwfs. Note that the appropriate rwf (588) must be present in any case. Spq. even if present. independent of convergence criteria.e. The A-matrix is neglected. Force use of AO integrals. Use option MN in control of 2e integral calculation. even if MO ones are available. IOp(10/19) Whether overlap (S1) terms must be included.e. 0 1 2 10 Default (No). Compute the 2e integrals when needed. Simultaneous solution is implied. IOp(10/20) How to handle 2e integral contributions: 0 1 2 3 4 MNx Default (decide on the fly). Disables use of symmetry to reduce the size of the CPHF problem here. Save magnetic MO deriviatives. IOp(10/21) Whether to store Uai. Yes. force AO or direct.. MO if possible.

Integrals with degree of contraction greater than or equal to N are done are regular integrals. All integrals are done as regular integrals. Nth excited state. IOp(10/31) Whether to use symmetry to reduce the number of CPHF equations: 0 1 2 Default (yes). less than N. Dipole (uniform electric field). IOp(10/30) In-core storage of 2e integrals: 0 1 2 Default .do if possible in direct calculation. Yes. Octopole. Hexadecapole. Force recomputation. No. recover ints if available on rwf 610. Uniform electric field (dipole) only. -N 0 1 N All integrals done as Raffenetti if there are N or more matrices. IOp(10/28) State for CPMCSCF: 0 N Default (ground state). 143 . IOp(10/29) Use of rafinetti integrals during direct SCF. 0 1 2 3 4 Default.IOp(10/22) Which multipole (electric field) perturbations to include? Only used if J part of IOp(13) is non-zero. all as regular if there are Default: let FoFDir decide. all 6 cartesian components. Quadrupole (electric field gradient. Force in-core storage.

Whether to read D2E file in link 1003: 0 1 2 Default (No). IOp(10/45) Type of Gauge Transformations to perform to calculate the current distribution within the molecule. Use single gauge origin . Yes.the coordinates of which are read in (in Angstroms). Default (16 if doing magnetic CPHF). -1 0 1 2 4 8 16 None. Use CSGT method. Use GIAOs. 0 1 2 3 No (Default) Yes No Do only optical rotational strength.gauge origin coincident with the nucleus of the integrated atomic regions. IOp(10/47) Whether to do spin-spin coupling constants. Yes. and hence the molecule's other magnetic properties. 0 1 2 Default (No) Yes. IOp(10/46) Whether to calculate dipole and rotational strengths (VCD). No. Use single gauge origin . No.IOp(10/32) Whether to apply interchange in link 1004: 0 1 2 Default (No). Use IGAIM method . 144 . No.the gauge used to calculate the angular momentum perturbed wavefunctions.

IOp(10/72) Whether to do frequency-dependent properties: 0 1 2 3 4 00 10 20 Default (No. IOp(10/60-62) Over-ride standard values of IRadAn. but blank contributions for inactive atoms. with formalism for frequency-dependent XC response. Do not update. No. Use local. IRanWt. Compress. Yes. compress if overlay 11 did).IOp(10/48) Whether to operate only over perturbations involving active atoms. IOp(10/73) Maximum number of CPHF cycles. Turn off FMM here regardless. Use FMM if turned on globally. N. read in frequencies. and IRanGd. Don't compress. IOp(10/63) Changing defaults. 0 1 2 10 20 Default: Use FMM if turned on globally. Yes. lower cutoffs suitable only for CPHF/CPKS. 0 1 2 3 Default (For nuclear. Yes. Use global cutoffs. 145 . unless both electric and magnetic properties are requested). use more aggressive cutoffs in Xc integration. calculation is performed. use more aggressive cutoffs in integrals and FMM unless doing NFx. Don't compress. Update regardless. 0 N Default (1000). Update frequency-dependent property file if frequency-dep.

IOp(10/74) Whether to do non-equilibrium solvation. Solve with SimEqn. No. 0 N Use global value for this job step. Print eigenvectors as well. 146 . 0 1 2 Default (No). Solve using DiagD. Print tensors and eigenvalues. 0 1 2 00 10 20 Default (1). IOp(10/75) Print during NMR. 0 1 2 Default: Only if frequency-dependent. IOp(10/78) Whether to solve CPHF equations for MOD method. IOp(10/76) Over-ride general choice of exchange-correlation frequency dependence. 0 1 2 Default (1). No. IOp(10/77) Test CPHF results by checking the CPHF equations using the complete MO Fock and density derivatives. Yes. MOD orbital derivatives. Yes. Default (20). Canonical MO derivatives. Use type N (see IOp(88) in overlay 5).

MNN Stop at pass M (default 1). restart point NN.IOp(10/79) Stop the link at selected points. 147 . for testing restarts.

0 1 DO NOT PRODUCE A D2E FILE. I0 148 WHETHER OR NOT TO USE THE CONTENTS OF IRWFX. PRODUCE A D2E FILE.Overlay 11 IOp(11/5) IFWRT: DERIVATIVE INTEGRAL WRITE OPTION. IOp(11/8) IFF1: WHETHER OR NOT TO COMPUTE F1 OVER AO'S. also contracted electric field density matrix derivatives to form the two-electron integral derivative contribution to the polarizability derivatives. but generate and write out the HF 2PDM here for debugging purposes. Yes. CONTAINS I2*100+I1*10+I0. IOp(11/6) IFHFFX: WHETHER OR NOT TO CONTRACT INTEGRAL DERIVATIVES WITH HARTREE-FOCK DENSITY MATRIX TERMS TO PRODUCE HARTREE-FOCK TWO-ELECTRON CONTRIBUTION TO THE FORCES. 0 1 No. YES. Yes. YES. 0 1 2 NO. . 0 1 2 NO. IOp(11/7) IFTPDM: WHETHER OR NOT TO CONTRACT INTEGRAL DERIVATIVES WITH A 'READ-IN' TWO-PARTICAL DENSITY-MATRIX. Yes. IOp(11/9) IDOUT: FIRST-DERIVATIVE OUTPUT OPTION.

Illegal here. Lagrangian. Illegal here. (forms the 1/2(F-H) term in link 1110). and SCF energy in L1110: 0 1 No. Illegal here. Scalar Rys SPDF. PROCESSING OF TWO-ELECTRON HARTREE-FOCK CONTRIBUTIONS. YES. TAKE HF CONTRIBUTIONS FROM FX1 (A LA IFHFFX). Use generalized density number N for both the one-electron integral derivatives and the corresponding 2PDM terms. MERELY SET THE ARRAY TO ZEROES. Illegal here. IOp(11/12) Selection of 1PDM in L1102 and L1110: 0 N Usual SCF density. IOp(11/10) Whether to compute Fock matrices. Illegal here. NONE. IOp(11/11) Control of integral derivative algorithm: 0 2 3 4 5 6 7 8 9 10 11 12 13 Default Illegal here. Illegal here. FoFDir: Prism spdf. 149 . Yes. Illegal here. use IsAlg to decide. PROCESSING OF TPDM CONTRIBUTIONS. IF NOT THERE. TAKE HF CONTRIBUTIONS FROM F1 (A LA IFF1). ADD IN CONTENTS OF FX2.0 1 I1 0 1 2 3 I2 0 1 NO. Illegal here. Form 1/2(F+H) term in link 1110. NONE. Illegal here.

i4*10000+i3*1000+i2*100+1i*10+i0 i0 . N**4 I/O algorithm. Old gOV3 I/O algorithm. Also compute HF contribution to the dipole moment. i1 . Electric field Jth order. i3 .ne. Also compute dipole derivative integral contribution to the HF dipole derivatives.0 controls output of 'old' format. Use Ix.0 forces out-of-core algorithm IOp(11/16) Mode of operation of L1102. same as 1.ne.ne. Force old algorithm. Force old N**5 I/O algorithm.0 load fxyz from rw-files if it exists. 150 . IOp(11/15) Controls output of derivatives to rw-files. i4 . i2 .ne. Magnetic Field Ith order.0 calculate one-electron contribution.1 calculate nuclear contribution. Force O2V2 method. Formation of Ux*I*T terms. Use L(x) and Ux*I.IOp(11/13) Flags for L1112: 0 1 2 00 10 20 000 100 200 300 0000 1000 2000 Default for Ix==>Sx (same as 1). Use (2g+O)V2 memory algorithm even if O2V2 memory is available. 0 IJK Default (1st order nuclear and electric field). default. IOp(11/14) The nature of the perturbation(s). Formation of Fx*T*T terms: default is to choose based on available memory. Default Ix*T algorithm (1) Force new algorithm.eq. 0 1 10 Default: compute dipole derivative matrices only. Nuclear Kth order.

IOp(11/17)
Frozen-core in L1111: 0 1 2 3 10 Default (use AO 2PDM for Lagrangian only if orbitals are frozen in /Orb/). Do C1, C2, S1, and S2 off the AO 2PDM. Convert /Orb/ to full, for debugging frozen-core with integrals over the full window. Save as 2, but leave the full version of /Orb/ on the disk. Form the derivative integral contribution to the Lagrangian as well. This is stored on disk as RL(NBasis,NBasis,NAt3,IOpCl+1) in rwf 1001.

IOp(11/18)
Save AO 2PDM from L1111. 0 N No. Save the AO 2PDM on rwf N. It is (NTT,NTT) and includes factors (2-Delta(ij))(2-Delta(kl)). It doesn't include any normalization factor.

IOp(11/19)
Whether to delete MO integrals after 1112: 0 1 2 Default (Yes). Yes. No.

IOp(11/20)
How to handle 2e integral contributions in L1112: 0 1 2 3 Default (same as 1). Read the 2e integral files, MO if possible. Compute the 2e integrals when needed. This link must have been built with the non-dummied version of FoFDir and associated integral routines. Force use of AO integrals, even if MO ones are available. MNx Use option MN in control of 2e integral calculation.

IOp(11/21)
Size of buffers for integral derivative file. 0 N Default (Machine dependent; see DSet2E). N integer words.

151

IOp(11/22)
In-core option in 1112.

IOp(11/23)
Use of rafinetti integrals during direct term in L1112: -N 0 1 N All integrals done as Raffenetti if there are N or more matrices; all as regular if there are Default: let FoFDir decide. All integrals are done as regular integrals. Integrals with degree of contraction greater than or equal to N are done are regular integrals. less than N.

IOp(11/24)
Output of 1102: 00 1 10 Default (01). Contract with density matrix to form dipole derivative contributions. Store dipole derivative matrices on disk.

IOp(11/26)
PROGRAM ACCURACY OPTION. 0 1 DO INTEGRALS ECOMOMICALLY TO 10**(-10) ACCURACY. 'TEST' OPTION BYPASS CUTOFFS.

IOp(11/27)
INTEGRAL RETENTION PARAMETER. 0 N RETAIN INTEGRALS GE 10**(-10) IN THE D2E FILE (IF SELECTED) AND/OR 10**(-10) IN THE INTEGRAL HEAP IF IFF1=1 AND MODE=2. RETAIN INTEGRALS GE 10**(-N).

IOp(11/28)
Location or generation of MO 1 and 2 PDMs for L1111: -7 -6 -5 152 Compute QCISD 2PDM Compute CCD 2PDM Compute CIS 2PDM

-4 -3 -2 -1 0 N

Compute CISD 2PDM. Compute CID 2PDM. Compute MP2 2PDM. Compute HF DMs. Default (RWFs 626, 627, and 628). RWFS N (1PDM), N+1 (W), and N+2 (2PDM).

IOp(11/29)
What to do: 1 10 100 200 it. 1000 10000 20000 Suppress writing alpha, beta, and spin density rwfs. Form and sort the 2PDM derivatives rather than the 2PDM. Generate replicated 2PDM copies for testing. Transform 1PDM and Lagrangian from MO to AO. Transform 2PDM from MO to AO. Sort AO 2PDM into shell order. If back transformation has not been requested, the double-length AO 2PDM is expected in file 1001. The sorted 2PDM is left in file 602. Form the contribution of the 2PDM to the forces right here. Note that if the 2PDM is also to be left behind, it will be over 6d/10f and have the HGP d and f scale factors in

IOp(11/30)
What to compute using integrals or D2E file. 1 10 Energy. Gradient.

IOp(11/31)
Whether to use symmetry in Rys integral derivatives in L1110: 0 1 Yes. No.

IOp(11/32)
Whether to do 2PDM or just Lagrangian in L1111: 0 1 2 3 4 Compute Full Gradient Compute Full Gradient (Same as Default). Compute Density Only. Compute Density and W Only. Compute 2PDM only, no density or W. 153

Do only overlap and not other 1e integrals. PRINT COMPUTED FIRST-DERIVATIVES. PRINT OPTION. Evaluate matrices in the NDDO approximation.IOp(11/33) IPRINT IOp(33) 0 1 2 NO PRINTING. Compute over the full list of atoms. Force compressed form. . Force expanded form. Neglect 2e integrals with diatomic differential overlap. Neglect 1e integrals with diatomic differential overlap. IOp(11/41) NDDO flag. PRINT F1 MATRICES. IOp(11/40) Neglect of integrals (only option 1 works in Overlay 10): 0 1 2 3 10 20 30 Keep all integrals. Neglect four center integrals. but blank contributions for inactive atoms. IOp(11/42) Compressed file formats. 0 1 2 154 Default: compressed. IOp(11/39) Compression of derivative matrices: 0 1 2 3 Default (2). Neglect three center one-electron integrals. Neglect three center two-electron integrals as well. Compute over the full list of atoms. Compute over active atoms only. 0 1 Evaluate usual integrals.

IOp(11/63) Whether to do FMM. 0 1 Use global default. IOp(11/45) Force NAt3 instead of NAt3+3 storage of matrices (for debugging): 0 1 No. but using the out of core algorithms. IRanWt. IOp(11/46) Whether to include orbital rotation gradient terms for SAC-CI. Convert 1PDM to canonical representation. Save gradients to disk. Yes. needed for non-canonical methods. 0 1 2 No.3 Compressed Sx but separate H1 and F1. 0 1 N Default. For Rys in L1110. N is 0/1/2 for default/in-core/out-of-core. IOp(11/53) Convert forces over shells to field-dependent dipole and forces over atoms (for debugging): 0 1 No. Turn off FMM here regardless. 155 . and IRanGd. smallest possible number of passes. IOp(11/60-62) Over-ride standard values of IRadAn. Yes. IOp(11/43) Batching in overlay 11. Do at least N passes. Do at least one pass.

Copy fitting density over real density. IOp(11/75) Print during NMR. Ignore fitting density and just process real density in L1110. 0 1 2 Default (1). No. 156 . Only works using 1C shell pairs for the density basis and only with cartesian functions. Print tensors and eigenvalues. Print eigenvectors as well.IOp(11/70) Whether to allow cavity to move in PCM derivatives. Yes. 0 1 2 Default (No). IOp(11/71) Debugging option for DBF derivatives: 0 1 2 Normal processing.

Yes.E. IOp(9999/6) Controls output of Fortran unformatted files for other programs: 0 1 00 10 100 200 300 1000 No PolyAtom output. 157 . 1 2 3 4 5 THE RUN IS NOT AN OPTIMIZATION.Overlay 9999 IOp(9999/5) CONTROLS HANDLING OF THE CHECKPOINT FILE: 0 THE RUN IS AN OPTIMIZATION OR FREQUENCY RUN. WFN file output with GIAO magnetic orbital derivatives.e.. SAVE THE PERMANENT INFORMATION (MOS. GVB2P5 trans file to unit 14. 0 1 No. recovering data from the checkpoint file and figuring out which job step to run next and whether it needs restart if an optimization or numerical frequency. Save data on the chk file. Restart a multi-step job. DELETE THE RESTART INFORMATION IF THE RUN IS FINISHING NORMALLY (I. PolyAtom output in working precision to Fortran unit 8. Archive data from the checkpoint file. IF THE ERROR TERMINATION ILSW BIT IS NOT SET). but don't remove extra data (i.) ON THE CHECKPOINT FILE. WFN file output WFN file output with magnetic orbital derivatives. Do not write anything to the checkpoint file. Use natural orbitals in WFN file IOp(9999/7) Controls whether MOs are written to the polyatom integral tape in LANL style. if a new version was not generated in this step). SO BOTH THE PERMANENT AND RESTART FILES ARE IN THE CHECKPOINT FILE. BASIS SET INFO ETC. No GVB2P5 trans file.

Read a list of atoms to use in the Pickett input. Archive all. use defaults. in format suitable for guess=cards.IOp(9999/8) Reading temperature. 0 1 2 4 8 16 32 64 128 256 512 1024 2048 Nothing. Use natural orbitals in WFN file. No.. Don't archive. Yes. The molecular orbitals. Title. orientation. 158 . and isotopes during multi-step energy calculations: 0 1 2 Default (same as 1). 0 1 2 Archive all as is.3D20. IOp(9999/10) Controls punching of assorted information (i. but rotates to z-matrix orientation first.12). This is independant of normal archiving to the main file. These are in the Z-matrix The archive entry.3D20. pressure. Output hyperfine tensors as input to Pickett's program (sent to the output file). An input deck for HONDO. IOp(9999/11) Which type of database to update: 0 1 2 3 Default (3). IOp(9999/9) Controls archiving of dipole moment and other electic field derivatives. in the standard orientation. A WFN file for PROAIMS. Atomic numbers and coordinates in format (I3. Old format.12). formatted output to unit 7). except for archiving from the chk file.e. New format. Derivatives (forces and force constants) in format (2X. A GAMESS input deck. Both. The natural orbitals generated by link 601.

No. IOp(9999/16) Treat the job as type (Info(7)) given by IOp(16). Yes. IOp(9999/18) How many virtual orbitals to include in the WFN file. IOp(9999/14) Whether to attempt to express the final optimized structure in terms of the input z-matrix: 0 1 2 3 Yes if there are 20 or fewer atoms. IOp(9999/15) Act as though in multi-step job type IOp(15).IOp(9999/12) Flag for coordinate optimization: 0 1 No. Yes. Yes. remove /ZMat/ and /ZSubst/ from the rwf and chk files. IOp(9999/17) Treat as MSJDon=IOp(17) step in a multi-step job. Go back to Link 1. and update rwfs. No. 159 . Yes. IOp(9999/13) Whether this is the end of the job step: 0 1 2 3 Default (Yes).

Include N virtual orbitals. 160 . IOp(9999/33) CONTROLS DEBUG PRINT: 0 1 NO DEBUG PRINT. DEBUG PRINT. Include all virtual orbitals.0 -1 N Default (None).

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