Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций


Usage: xyz2inp [-option[=string]] file.xyz [file1.xyz ...]

Dependencies: perl, [symmetry, babel].

Prepare input files for GAMESS from xyz geometry. 

-run=str  Default optimize. For -run=SADPOINT sets hess=calc in $statpt.
          For run=IRC puts $irc group with evaluated IRC step.
-dft=str  Functional for DFT. -dft is -dft=B3LYP
-mp=N     MPLEVL. -mp is -mp=2
-basis='str'  Default 6-31G*. Pople's N21/N31/N311 is parsed.
              F.e. -basis='6-311++G**'
              If -basis=priSET, then it is Priroda basis SET from 
              basis.in (after each atom in$DATA group).
              f.e. -basis=priL1 
-mult=N    Multiplicity. scftyp=UHF for -mult=2 
-charge=N  Charge. If dosn't specified, then calculated (0 or 1).
-zmt       Transform xyz to z-matrice. Babel needs. Force -nodlc. 
-nodlc     Force no DLC. Default for -zmt.
-nosymm    Force C1 symmetry.

Последняя модификация: Thu Sep 1 14:27:56 2011