Yet Another Extended Hiickel Molecular Orbital Package (YAeHMOP) Version 3.0 User Manual Greg Landrum and Wingfidd Glassey July 27, 2006 Contents 1 bind 4 2 viewed 5 opera 9 1 Geometry (required) 9 32 Lattice (mandatory for extended systems). 10 33. Crystal Spec (required for use of aystallogaptic co ordinates)... 2... 10 34. Electrons (potentially required). sty 35 Charge (potentially rexured) . n 36 AltenateOccups . . n 37 Parameters (optional) . 2 38 Molecular (mandatory for molecular calculations) . |. 13 39 Just Geom (optional). . B 3.10 Walsh (optional) . . . B 3.11 Symmetry (optional) 4 3.12 SynmTol (optional). . 4 3.13 Principle Axes (optional) 6 3.14 Zeta (optional)... . . 5 3.15 Nonweighted (optional) . 6 3.16 The Constant (optional) . 5aun 8 9 3.17 Zero Overlap (option) ........ 3.18 Neerest Neighbor Contact (optional) 3.19 K Points (mandatory for Average Properties. cau tions on extended systems) 3.20 Band (optional) 3.21 FMO (optional) 3.22 FCO (optional) 3.23 Average Properties (optional) « 3.24 No Total DOS (optional) 3.25 Dump Overtap (optional) 3.26 Durrp Hamil (optional). 3.27 Dunp Dist (optional) . . 3.28 Projected DOS (optional) 3.29 COOP (optional)... . 3.30 Printing (optional) . 331 MO Print (optional) . 3.32 Orbital Occupations (optional). 3.33 Charge Iteration (optional)... 3.34 Spasify (optional). . . . 3.35 J ust Average E (optional) 3.36 J ust Matrices (optional) : 3.37 Diagwo (optiond) ... 0.0... A couple of disclaimers Using bind on a Macintosh The fitting programs General Mac hints sub_dos and add_dos cooperate 10 What is a bug? 11 What to do if you find a bug 12 Choosing how many overlaps to use RRRRRRBRSCEEEERBBYSS BE13 Choosing the number of k points to use 14 Choosing the number of points in band structures 15 Calculations on big systems 16 Using viewkd in X 16.1 Special keys in vienkd 16.2 General use of buttons . 16.3 The main button window. . . 16.4 The PS options button window. 16.5 The molecule button window . 16.6 The MO button window . . . 16.7 FMO button window... . . 16.8 Wash button window a 16.9 Band button window... . . 16.10Propatties button window 16.11Graph button window 17 Using viewka from a Tek terminal S8BBSBRSYGKRS 34 35 35 50