The GAMESS(US) Interface
Introduction
This interface is designed to access the basic functionality of the GAMESS(US)
program package. It is capable of calculating energies and gradients on the
HF, DFT level of theory. In order to use the
interface, the environment must be set up as required for a GAMESS(US) standard
run, i.e. rungms in the path and a directory ~/scr should exist.
At present, the GAMESS(US) interface is not extensively tested. Use it only
if you are familiar with the GAMESS(US) code and carefully check the GAMESS(US)
input files created by ChemShell!
Command Line Arguments
| Argument |
Argument type |
Mandatory |
Default |
To specify |
| basis= |
keyword |
no |
sto3g |
basis set from GAMESS(US) internal library |
| charge= |
integer |
no |
0 |
system charge |
| mult= |
integer |
no |
1 |
spin multiplicity |
| executable= |
string |
no |
rungms |
name of the GAMESS(US) executable |
| list_option= |
Output keyword
|
no |
medium |
How much output to generate |
| hamiltonian= |
keyword |
no |
hf |
Type of Hamiltonian: hf, dft |
| functional= |
keyword |
no |
none |
DFT functional (Gamess keyword). Mandatory if hamiltonian=dft |
| scftype= |
keyword |
no |
rhf |
SCF type (GAMESS keyword) |
| maxcyc= |
integer |
no |
undefined |
maximum number of SCF iterations |
|
