20092

()

G03
(

)
VASP/CASTEP
:
G03G03
VASP

: www.gaussian.com

Fortran
(Fortran 77Fortran 90)

(ab initio/first principles)

GaussianADFDaltonGamess
CrystalVASPWienDmol

MOPACEHMONNEW3

()
GaussianADFDalton
GamessMOPACEHMO

(
)
CrystalNNEW3VASP
Wien


Gaussian 98/03: Pople

Crystal 98/03

VASP:

CASTEP MSVASP
Dmol:
MS


1.

2.

3.

4.

5.


1.2.

1. A
2. AB
B
3.

A1, A2, A3A1

A1,A2,A3

Gaussian03
G03
G03

G03
1. G03
(1).WindowsLinux
(2).Windows
setup.exe

G03
Linux
a.G03(gz)gunzip

gunzip g03.linux.tar.gz
b.G03(tar)tar

tar xvf g03.linux.tar

ab tar zxvf g03.linux.tar.gz

c.c shell.cshrc
(g03)
setenv g03root /home/$USER(g03)

source $g03root/g03/bsd/g03.login(g03)
setenv GAUSS_SCRDIR /home/$USER/g03_tmp()
d.bsd/install
Linuxg03chmod
g03

2.G03
(1).Windows
a.g03

g03

PDB
()
()Default.Rou
()

b.g03

RUN

c.g03

g03(link)
()

(2). Linux

Linux

()

Linux

Window

()

IP:
219.229.140.103(IP)

a. SSH
SSH(SSHSecureShellClient-3.2.9.exe)

IP

ProfilesIP

b. telnet
telnet 134.14.83.5

c. Linux:
(1)lsDOSdir

Linux

(2)cpDOScopy: cp -rf

(3)mkdirDOSmd

(4)rmDOSdel

(5)topCPU

(6)killkill PID
(PIDtop)
(7)renicerenice PID
(0~19) renice 19 79

(8) catcat
(9) grep
grep
grep F= vasp.out
(10)scp

scp @IP:
scp vasp.out zyf@zyf-2400:~/trans

scp @IP:/
scp zyf@zyf-2400:~/trans/vasp.out .

(11) vi
2

i
Esc
command mode insert mode command mode

delete a character: x
delete a line:
dd
search a string : /() ?()
save the change: :w
save the change and quit: :wq
quite without saving : :q!
page down: Ctrl+d page up: Ctrl+u
go to file end: shift+g
go to n line: :n

(12) tar(tar)
/
tar cvf
tar cvf model.tar * model.tar

tar xvf
tar xvf model.tar
(13) gzip/gunzip/(gz)
gzip model.tar model.tar.gz
gunzip model.tar.gz model.tar
(14) du(df)
du h
df h ()

(15) rshssh
rsh c0102 c0102
rsh zyf@c0102 zyf
ssh c0102
ssh zyf@c0102
rshssh
(16) su
su
su zyf zyf
(17) ifconfig
(18) dmesg
(19) adduser ,passwd

d. g03
(1)
viWindowsftpLinux
vi test.gjf
(2)g03
g03<>&
g03 < test.gjf > test.out &
1)&
Linux
2)g03

c.
vitail
tail -f
d.
topg03
reniceg03

:
1. G03 Linux
2. viGaussian
%mem=32mb
#p b3lyp/6-311++G** opt
Geom Optimization of C2H4

0,1
C
C 1 1.5
H 1 1.0 2 120.0
H 1 1.0 2 120.0 3 180.0
H 2 1.0 1 120.0 3 0.0
H 2 1.0 1 120.0 3 180.0
3. g03top, tailvigrep

G03
1.

(Ground state)

(Excited state)
(Transition state)

IR
Raman

NMR

2.
a.(g03.exe)
(l????.exe)

b.

L0
L1
L101,102,
L202
L301,302309
L310,319
L401,402SCF
L502,503,508SCF
L601,608Mulliken(NBO)
L701,702
L8??,9??,10??,11??Post-SCF
L9999


1.
2.L5,L7,L8,L9,L10,L11
L8~L11
3.L9999

4.g03
g03L1~6L9999

c.g03
scratch/
gxx-
inpg03

chkg03

 rwf

Default.Rou
g03
-M- 256MB()
-#- MaxDisk=2000MB()

1).chk
chk
()
2).rwfg03gxxrwf

rwf

G03
1.G03

L0()

(1) L0
%
chkrwf
%mem=100mb(Default.Rou)
%chk=h2o(chkh2o.chk)
%rwf=h2o(h2o.rwf)
%NProcShared=4(cpu)
%LindaWorkers=g0101:2(Linda)

(2)

(3)

(4)
S=2s+1=+1

H2O,S=1TiS=3

(5)

a.()
x y z

O -0.464 0.177 0.0

H -0.464 1.137 0.0
H 0.441 -0.143 0.0
1)
2)
O -0.464 0.177 0.0
H1 -0.464 1.137 0.0
H2 0.441 -0.143 0.0
3)x,y,z
O -0.464 0.177 0 ()
O -0.464 0.177 0.()
4)g03

b.(z-matrix)()

1)( )

2)()
-180~
180deg
3)()

deg-360~360deg0180
360deg
=3N-6


1,2,,3,,4,

3
2

1
O

H
4

H
3

O
H,1,1.0
O,1,1.2,2,104.0
H,3,1.0,1,104.0,2,170.0

O1
H1,O1,1.0
O2,O1,1.2,H1,104.0
H2,O2,1.0,O1,104.0,H1,170.0

O
H,1,r1
O,1,r2,2,a1
H,3,r1,1,a1,2,d1
Variables:()
r1=1.0
r2=1.2

a1=104.0

d1=170.0

2
5

3
1
C

2
C

C
C 1 1.3
H 1 1.0 2 120.0
H 1 1.0 2 120.0 3 180.0
H 2 1.0 1 120.0 3 0.0
H 2 1.0 1 120.0 3 180.0

1
2
C
3

4
C
6

H
C,1,1.0
H,2,1.0,1,120.0
C,2,1.3,1,120.0,3,180.0
H,4,1.0,2,120.0,1,0.0
H,4,1.0,2,120.0,1,180.0

X
1CO2
1
O

2
C

3
O

3
O

2
C

4
O

X1

X
C,1,1.0
O,2,1.1,1,90.0
O,2,1.1,1,90.0,3,180.0

2NH3
2N
5 H

H3

1X

C3v
H-N-H
3
HX

X
N 1 2.0
4 H H 1 1.0 2 90.0
H 1 1.0 2 90.0 3 120.0
H 1 1.0 2 90.0 3 -120.0

N-XH-X
1)
2)

c.

0
X 0 1.0 1.0 1.0
N 1 2.0
H 1 1.0 2 90.0
H 1 1.0 2 90.0 3 120.0
H 1 1.0 2 90.0 3 -120.0
d.

(
GaussviewChem3D)
g03L2

(6) g03
g03

%chk=h2o
# HF/6-31G(d)
()
water energy
()
0 1
O -0.464 0.177 0.0
H -0.464 1.137 0.0
H 0.441 -0.143 0.0


C
H
H
H
H

1
1
1
1

1.
1.
1.
1.

2
2
2

a
a 3
a 3

120.
-120.

a=109.47

c3v
symm=loose

X
C
C
C
C
C
C
H
H
H
H
H
H

1
1
1
1
1
1
2
3
4
5
6
7

a=1.42
b=1.0

a
a
a
a
a
a
b
b
b
b
b
b

2
3
4
4
5
3
2
3
4
5
6

60.
60.
2 180.0
60. 3 180.0
120. 2 180.0
120. 3 180.0
120. 7 180.0
120. 4 180.0
120. 5 180.0
120. 6 180.0
120. 7 180.0
120. 2 180.0

2.g03
g03(keyword)

1).
2).
3).(option)

keyword = option
keyword(option)
keyword=(option1, option2, ...)

keyword(option1, option2, ...)

opt=z-matrixopt(z-matrix)opt=(z-matrix)

opt(z-matrix,maxcycle=20)
opt=(z-matrix,maxcycle=20)

4).##pHF
STO-3G

a.

(1).
g03
1)
AM1, PM3, CNDO, INDO, MINDO
()

2) (ab initio)
HFHartree-Fock
HFRHFUHFROHF
I)HF
RHFUHF
Ii)ROHFHFUHF

UHF
Iii)HF

(DFT)
B3LYP
DFT
g03B3LYP
DFTDFT
HF

MPn
MP2,MP3, MP4, MP5
I)HFMP
MP2
MP3

MP2

Ii)

Default.Rou
2GB(32)
g03

(Coupled Cluster)
CCD, CCSD(T)
I)MPn
CCDCCSD
CCD
Ii)MPn


(Configuration interaction)
CID, CISD, QCISD, CASSCF
g03G1G2
H2HH
0.7ASTO-3G

1g

HFa.u.

HF= -1.117349; B3LYP=-1.1647796; MP2=-1.129582

MP3=-1.1339601; MP4D=-1.1355271; MP4DQ=-1.13547
MP4SDQ=-1.13547; MP4SDTQ=-1.13547; CCSD=-1.1361895
CISD=-1.1361895a.u.


(2).

: g p ( p, r ) = Np exp ( - p r2 )

1 S = p = 1 , L (d p g p( p , r) )

1).
sto-3g, 3-21g, 4-31g, 6-21g, 6-31g, 6-311g, d95/d95v
I).
STO-3G(H-Xe)3-21G(H-Xe)6-21G(H-Cl)
4-31G(H-Ne)6-31G(H-Kr)6-311G(H-Kr)
D95(H-Cl Na, Mg)D95V(H-Ne)

ii)
MO
sto3g
(GF)
O1s2s2p1+1+3=5
GF3*5=15
321g(split)AO
3GFAO
21GF321gGFsto3g
O1sAO1GF3
2sAO2*1=2GF2+1=3
2pAO2*3=6GF3*2+3*1=9
1+2+6=9AO3+3+9=15GF
Mg1s 2s 2p 3s 3p
1s, 2s2p1+1+3=5AO3*5=15
GF3s2AO3GF3p
6AO9GF5+2+6=13AO
15+3+9=27GF

631g(split)3-21g
AO6GFAO
31GF
O1sAO1GF6
2sAO2*1=2GF3+1=4
2pAO2*3=6GF3*3+3*1=12
1+2+6=9AO6+4+12=22GF
Mg1s 2s 2p 3s 3p
1s, 2s2p1+1+3=5AO6*5=30
GF3s2AO4GF3p
6AO12GF5+2+6=13AO
30+4+12=46GF
6311gAO3
311GF
4-31g6-21g

Iii)(polarization)

H1spGF
COpd
ff

CO
(d
)dC
pO
OpC
CO

***(d)(d,p)(3df,3pd)
6-31G*, 6-31G(df,pd)

*(d)
**(d,p)
Hp

(?d,?p)HH
6-31G(3d,2p)

(?df,?pd), H?1
; H?p
1d;
, H2O6-31G(2df,3pd),:
H,6-31G3p
1d; O, 6-31G2d
1f.
,,
:

iv) (diffuse):
,,
,,
:
,
.
,
+++, 6-31+G, 6-31++G*,
+H, +H
.
().

2)
lanl1mb,lanl2mb,lanl1dz,lanl2dz,
cep-4g,cep-31g,cep-121g,sdd

lanlcep
sdd

lanl1V5.
lanl2
()V5+8=13.

 lanl
H~Nelanl1mblan2mb
sto-3glanl1dzlanl2dzd95;
lanl2
lanl1
mbminimal basisdzdouble
-zeta
3) :
, , :
:
, Mo(CO)2+, CO6-31+G,
Mo6-31G.
:
, ,
,
, :

:
: GENPSEUDO=READ()
%mem=32mb
%chk=hf
#p b3lyp/ gen pop=full scfcyc=500
Mo(CO)2+(Line)
1,6
Mo
X
C
O
C
O

1
1
1
1
1

r1=2.228
r2=3.329
Mo 0
3-21G
****
CO0
6-31+G*
****

1.0
r1
r2
r1
r2

2
2
2
2

90.0
90.0
90.0
90.0

3
3
3

0.0
180.0
180.0

0
4*
,2 3 4 5 0
()

,!
%mem=32mb
%chk=hf
#p b3lyp/ gen pseudo=read pop=full scfcyc=500
Mo(CO)2+(Line)
1,6
Mo
X
C
O
C
O

1
1
1
1
1

r1=2.228
r2=3.329
Mo 0
Lanl2mb
****
CO0
6-31G*
****
Mo 0
Lanl2mb

1.0
r1
r2
r1
r2

2
2
2
2

90.0
90.0
90.0
90.0

3
3
3

0.0
180.0
180.0

,,
*

(3) G03:
H2O:

L1G03

Title
, S

MO

(2.0)

()
MO(a.u.)

Mulliken

(4) :
SCF:
: scf(conver=?)
: SCF10-?, SCF.
: scf(conver=5) 10-5.
: ,10-4.
, 10-8.
SCF:
: scf(maxcyc=?)
: SCF?.
:scf(maxcyc=100) 100.
: , SCF64,
, SCF, .

:
: pop=full
: MO, MO
, H2O:

O; V

AO

LUMO

HOMO

:
MO;
1s, 2sAO,
. , 6-31G, , AO
, O, 2s3s
, .
, ,
: pop=regular, 55.

: O2, MO
6-31G*O-O 1.2145 A

(5)

O2(O-O1.208A)
6-31G
-150.26755a.u.
6-31G*
-150.31998a.u.
dE=0.05243a.u.
6-31+G
-150.27678a.u.
dE=0.00923a.u.
O2
O22-
6-31G
-149.78721a.u.
6-31G*
-149.82396a.u.
dE=0.03675a.u.
6-31+G
-149.98117a.u.
dE=0.19396a.u.
6-31+G*
-150.02156a.u.
dE=0.23435a.u.

O2(6-31G*)
S=1 -150.25734a.u.
S=3 -150.31998a.u.
S=5 -149.79200a.u.
S=7 -148.80784a.u.
O2

<s2>=s*(s+1)O22s=2*1/2=1
<s2>=1*(1+1)=2s=3/2

Guess
Alter

NH2

#p b3lyp 6-31G opt

NH2

0,2
N
H1r
H1r2a
r 1.03
a 120.0

NH2a12a12b22a12b1
2B1, -55.85291a.u.

NH22A1
45
a12a12b22b12a1
2A1

#p b3lyp 6-31G opt Guess=Alter

NH2
0,2
N
H1r
H1r2a
r 1.03
a 120.0

45


O2OO

O2
6-31G* -150.32005a.u.(3g)
(O-O: 1.2145 A)
O-75.06062a.u.
O2OO
2-75.06062+ 150.32005=0.19881a.u.=522.0KJ/mol
494KJ/mol

BSSE
BSSE
BSSEcounterpoise
(G98message)O2

%mem=32mb
#p b3lyp/6-31g* counterpoise=2
2

BSSE of O2
0,3,0,3,0,3
O 0.0
0.0
O 1.2145 0.0

0.0
0.0

1
2

1
2

BSSE
0.19881-0.00436=0.19445a.u.=510.4KJ/mol
O2(ZPE)


O2

%mem=32mb
#p ROB3LYP/STO-3G POP=FULL
The single point calc. Of O2
0,3
O 0. 0.0 0.0
O 1.208 0.0 0.0

X or y
2

No.1
2

1
+

1sOO

No.2
MO1s
+

No.3, 4O2s
2
+

1
+

No.5O 2pz
+ z

No.67O 2px2py
+
z
No.89O 2px2py

No.10O 2pz
+ z

O2MO

*2pz

*2px

*2py

2px

2py
2pz
*2s
2s


MO

H2O(B3LYP/STO-3G)

Mulliken

H2O

/
B3LYP/STO-3G
B3LYP/3-21G
B3LYP/6-31G
HF/6-31G

O
-0.329
-0.637
-0.705
-0.795

H
0.165
0.318
0.353
0.398

H2X
(X=O,S,Se)XH

O-HMulliken

H2O
/
O-H
B3LYP/STO-3G
0.243
B3LYP/3-21G
0.239
B3LYP/6-31G
0.231
B3LYP/6-31+G
0.214
HF/6-31G
0.249

Mulliken

(NBO)

MO
CCMOMO

CC
MO
MONBO

POP=NBO


%mem=32mb
#p b3lyp/3-21g pop=nbo
The NBO analysis of ethylene

0,1
C
C,1,CC
H,1,CH,2,HCC
H,1,CH,2,HCC,3,180.,0
H,2,CH,1,HCC,3,180.,0
H,2,CH,1,HCC,4,180.,0
CC=1.31477
CH=1.07363
HCC=121.8867

NBO

NBO

C
2s1.042p3.38

BD:;
CR: ;
LP: ;
RY: Rydberg
BD*:

C(3-21G)
1s2s3s 1px2px 1py2py 1pz2pz
C 2px

2C-C Csp2
3~6C-H .

7,8C9~20

21C-C *22C-C *C-H *

1*(C-C)
4*(C-H)
1*(C-C)
1(C-C)
4(C-H)
1(C-C)

CC


1. COCO(CO1.138 )

2. ;
(CCCH1.2051.0666)

MO:

NBO:
(C-H)
1(C-C)

2(C-C)

(C-C)

1*(C-C)
2*(C-H)
2*(C-C)
2(C-C)
2(C-H)
1(C-C)

b.
G03,
.
,(). G03
, .

(1) :

L701, L702, L703

(2) :
, OPT.
%mem=32mb
%chk=H2O
#P B3LYP/6-311G OPT POP=FULL
The geometry optimization of water
0,1
O
H,1,1.0
H,1,1.0,2,105.4

:
, ,
,
, OPTz-matrix, :

%mem=32mb

%chk=H2O
#P B3LYP/6-311G OPT=z-matrix POP=FULL
The geometry optimization of water

0,1
O

H,1,1.0
H,1,1.0,2,a
H2OH-O-H

, O-H
a=105.4

:
%mem=32mb
%chk=H2O
#P B3LYP/6-311G OPT=z-matrix POP=FULL
The geometry optimization of water

0,1
O
H,1,r
H,1,r,2,a
Variables
a=105.4
Constants
r=1.0

OPT:
,G03,
:
MaxCycle= , :
opt(maxcycle=30)
TS , opt(ts)
QST2 ,

QST3 QST2,

(3) :
H2O:
(B3LYP/6-311G)

,L7


maxcycle

L2~L6,

L7:

(loose)

,:

(4) :
,,
X;

, ,
, ,
, .

;
,
, .
, :

-136.5

-137.0

-137.5

Energy

-138.0

-138.5

local minimum

-139.0

-139.5

-140.0

Variable

,
, ,
.

 ,
. , ,
, . ,
NH3, NH3(D3h),
C3VNH3. , nosymm
, :
%mem=32mb
%chk=H2O
#P B3LYP/6-311G OPT NOSYMM
The geometry optimization of water

0,1
O
H,1,1.0
H,1,1.0,2,105.4

, H2O,
C2v, C1

c. (IR):
, ,

IRL1011(L1002, 1101, 1102,

1110)
(1) IR
FREQ
%mem=32mb
%chk=H2O
#P B3LYP/6-311G OPT FREQ
Geometry optimization and the frequency calculation of H2O

0,1
O
H,1,1.0
H,1,1.0,2,105.4


IR
IRIR

H2OIR
a. H2O
%mem=32mb
%chk=H2O
#P B3LYP/6-311G OPT
Geometry optimization of H2O

0,1
O
H,1,1.0
H,1,1.0,2,105.4

b. IR:
%mem=32mb
%chk=H2O
#P B3LYP/6-311G geom=check guess=check freq
Frequency calculation of H2O

0,1
i)
ii) geom=checkcheckpoint(h2o.chk)
chkopt
H2O
chk
H2O
iii) guess=checkcheckpoint
SCF
FREQSCF


%mem=32mb
%chk=H2O
#P B3LYP/6-311G OPT FREQ
Geometry optimization and the frequency calculation of H2O

0,1
O
H,1,1.0
H,1,1.0,2,105.4
FREQ
raman IRramanDFT
MPnraman
freq=raman

freq

(2) IR

IR
Raman()

z
O
3
O-H

z
O
3

O-H
z
O1
3

,IR, (ZPE),
:

:
IR,
, ,
, G03;
IR, Gaussian View
, ;
,
, , ,
, .

, NH3freq:
, NH3

y
H

N
H

x
H

:
1.

, IR,

2. NH3

IR

%mem=64mb
%chk=c2h6
#p b3lyp/6-31g opt freq

6
2

Opt of C2H6

1
5

4
5(8)
1(2)

4(6)

3(7)

1
2
3
4
5
6
7
8

0,1
C
C 1
H 1
H 1
H 1
H 2
H 2
H 2

r1
r2
r2
r2
r2
r2
r2

2
2
2
1
1
1

r1=1.55
r2=1.0
a1=111.0

a1
a1
a1
a1
a1
a1

3
3
4
3
5

120.0
240.0
0.0
0.0
0.0

8
5

, ,
6 ,
,
, :
1. 12;
2
2. , 3
1
.
, ,
3
.
, ,
D3h,
.

IR

IR

%mem=64mb
%chk=c2h6
#p b3lyp/6-31g opt
Opt of C2H6
0,1
C
C 1
H 1
H 1
H 1
H 2
H 2
H 2

r1
r2
r2
r2
r2
r2
r2

r1=1.55
r2=1.0
a1=111.0

2
2
2
1
1
1

a1
a1
a1
a1
a1
a1

3
3
4
3
5

120.0
240.0
0.0
0.0
0.0

%mem=64mb
%chk=c2h6
#p b3lyp/6-31g freq geom=check
guess=check
IR calc. of C2H6
0,1

c2h6.chk

c2h6.chk
(
SCF)

chk

,
,
3N-6,

, opt=z-matrix

%mem=64mb
%chk=c2h6
#p b3lyp/6-31g opt=z-matrix
z-matrix
Opt of C2H6
, ,
, ,
0,1

C
C 1 1.55
H 1 r2 2 a1
H 1 r2 2 a1 3 120.0
H 1 r2 2 a1 3 240.0
H 2 r2 1 a1 4 0.0
H 2 r2 1 a1 3 0.0
H 2 r2 1 a1 5 0.0
r2=1.0
a1=111.0

IR:

:
opt, scan
, C2H6, :
(8) 5

%mem=64mb
#p b3lyp/6-31g scan nosymm
Scan of C2H6

0,1
1(2)
C
(7) C 1
H 1
3
4
H 1
(6)
H 1
H 2
H 2
H 2

r1
r2
r2
r2
r2
r2
r2

2
2
2
1
1
1

a1
a1
a1
a1
a1
a1

r1=1.5481
r2=1.0956
a1=111.7037
d1 0.0 10 12.0

3
3
4
3
5

120.0
240.0
d1
d1
d1

, ,

11kJ/mol

, 11kJ/mol

Scan,
,
.
scan

G03opt
ModRedundant

%mem=64mb
#p b3lyp/6-31g opt=ModRedundant nosymm
Scan of C2H6

0,1
C
C 1
H 1
H 1
H 1
H 2
H 2
H 2

r1
r2
r2
r2
r2
r2
r2

2
2
2
1
1
1

a1
a1
a1
a1
a1
a1

3
3
4
3
5

r1=1.5481
r2=1.0956
a1=111.7037
*21*R
6 2 1 4 S 10 12.0

120.0
240.0
0.0
0.0
0.0

RRemove
12

6-2-1-4
12.010

(
)

(TS)
, ,
, ,
N, ,
N-1.
, G03TS,
:
OPT=TS
TS,
;
OPT=QST2 TS
, ,
;
OPT=QST3 OPT=QST2, TS
;
QST2QST3, ,
.

%mem=64mb
#p RHF/6-31G(d) Opt=QST2
SiH2 + H2 --> SiH4 Reactants

Title
(Title
)

0,1
Si
X 1 1.0
H 1 1.48 2 55.0
H 1 1.48 2 55.0 3 180.0
H 1 R 2 A1 3 90.0
H 1 R 5 A2 2 180.0

R=2.0
A1=80.0
A2=22.0
SiH2 + H2 --> SiH4 Products
0,1
Si
X 1 1.0
H 1 1.48 2 55.0
H 1 1.48 2 55.0 3 180.0
H 1 R 2 A1 3 90.0
H 1 R 5 A2 2 180.0
R=1.48
A1=125.2
A2=109.5

: ,
IR, , FREQOPT
:
%mem=64mb
#p RHF/6-31G(d) Opt=QST2 FREQ
SiH2 + H2 --> SiH4 Reactants
0,1
Si
X 1 1.0
H 1 1.48 2 55.0
H 1 1.48 2 55.0 3 180.0
H 1 R 2 A1 3 90.0
H 1 R 5 A2 2 180.0
R=2.0
A1=80.0
A2=22.0
SiH2 + H2 --> SiH4 Products
0,1
Si
X 1 1.0
H 1 1.48 2 55.0
H 1 1.48 2 55.0 3 180.0
H 1 R 2 A1 3 90.0
H 1 R 5 A2 2 180.0
R=1.48
A1=125.2
A2=109.5

TS

TS, .
->TS->,
(MEP),
, .
G03, IRC, ,
TS, FREQ
, irc=calcfc.

, TS(
), IRC:
%mem=64mb
%chk=c2h6
#p b3lyp/6-31g irc=calcfc nosymm
Opt of C2H6
0,1
C
C 1
H 1
H 1
H 1
H 2
H 2
H 2

r1
r2
r2
r2
r2
r2
r2

2
2
2
1
1
1

a1
a1
a1
a1
a1
a1

r1=1.5481
r2=1.0956
a1=111.7037
d1=0.0

3
3
4
3
5

120.0
240.0
d1
d1
d1

,
,
FREQ,
check,
:
irc=rcfc.

:
, MEPTS6
, ()0.1a.u.(
), , , 12,
MEP.
, maxpointsstepsize:
maxpoints=N

MEP2*N

stepsize=N

N*0.1

, :


TS

MEP

D. (UV)
G03, CIS(single-excitation
CI), TD(time-dependent)ZINDO, ZINDO
, CIS.
(1) CIS:

H2:
%mem=64mb
#p cis/6-31++g**
The CIS calc. of H2
0,1
H
H 1 0.76

CIS:
CISL8L9, UVL914:

:
1u

,
, H2

HOMO->LUMO

UV

:
, ,
, , UV
max.

CIS:
root=N, N,
;
nstate=N, N, N3,
, 30,
;
50-50,

, , S1,

, .
, 1:1

%mem=64mb
#p cis(nstate=2,50-50)/6-31++g**
The CIS calc. of H2
0,1
H
H 1 0.76

22

%mem=64mb
#p cis(root=1)/6-31++g** opt=loose
The CIS calc. of H2
0,1
H
H 1 0.76

Root=1
1

:
CIS, ;
UV, , CIS
,
,
UV;
, , , SCF
, CI,
, root, density:
%mem=64mb
#p cis(root=1)/6-31++g** density=current

The CIS calc. of H2

0,1
H
H 1 0.76

density:

density=current:

CIS,G03,
CIS, :
%mem=64mb
#p b3lyp/6-31++g** td(root=1) opt
The TD calc. of H2

0,1
H
H 1 R

R 1.2 D
TD
CIS
TDDFT

E. NMR
G03GIAO, CSGTNMR, NMR
, NMR:
%mem=64mb
#p hf/6-31g nmr=csgt
NMR of C2H6
0,1
C
C 1
H 1
H 1
H 1
H 2
H 2
H 2

r1
r2
r2
r2
r2
r2
r2

2
2
2
1
1
1

a1
a1
a1
a1
a1
a1

r1=1.5481
r2=1.0956
a1=111.7037

3
3
4
3
5

120.0
240.0
0.0
0.0
0.0

(ppm)

:
DFT, NMR
DFTHFMP2;
, NMR,
, NMR,
G03.

3. G03
(1)

a. L502
restart

%chk=sample
%rwf=sample
#p restart
sample.chksample.rwf

G03Scratch
gxxchkrwf

B. L502
SCF

%chk=sample
%rwf=sample
#p b3lyp chkbasis opt=restart guess=checkpoint
chkbasischkopt=
restart
guess=check
chkSCF

(2) G03
Formchk.exe
chk
chk
a. G03

chk

fch

B.

Unfchk.exe
formchkchk
(binary)

 Freqchk.exe:
chkfreq

Freq
IRFreq
chkmove.exe:
chk
linuxG03chkWindows

linuxchk
(formchk)

chkmove f try.chk try.fch

try.fchwindows
chk
(F)(U)

(3) G03
Gaussian

a. Molden

MoldenX-windowMolden
X-windowX-win

MoldenMOGaussian
GFINPUT
POP=FULL


%mem=64mb
#p b3lyp/6-31g* gfinput pop=full

C2H4
0,1
C
C,1,1.34
H,1,1.0,2,120.0
H,1,1.0,2,120.0,3,180.0
H,2,1.0,1,120.0,3,0.0
H,2,1.0,1,120.0,3,180.0


X-winX-window(X-Winpro 5.3)

Molden

readG03

Molden

Dens. ModeMO

MO

ps

MoldenMO

B. Gopenmol
MO

install

Gaussiancube
%mem=64mb
#p b3lyp/6-31g* cube(50,orbitals)

C2H4
0,1
C
C,1,1.34
H,1,1.0,2,120.0
H,1,1.0,2,120.0,3,180.0
H,2,1.0,1,120.0,3,0.0
H,2,1.0,1,120.0,3,180.0
c2h4.cub
89

MO

cube,
Scratch
MO


binrungopenmol.bat

G03cub


1
2
3

c2h48.plt
c2h49.plt
c2h4.crd

4
5

MO

2
3

C. Gaussview
GviewGaussianG03
MO
G03chk()cub

G03

chkMO

cube

cube

Cube

Gaussian

IR

NMR

IRC

GaussianDOSMO(gdos)
DOS
D
DOSMO
c2h4.fch
chk
-20 20
(eV)
Gl
DOS
N
DOS
0.1

1
Refine(1)
3
DOS
2237
DOS
2248

1212
DOS1DOS2
DOS
dostotal_dos
datDOS

MO
N
DMO

c2h4.fch
chk
-20 20
(eV)
3

1212

2248
3 4 7 8 9 10
12
3

gaussout.dat