|
xyz2inp
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
Download
Source
|