Gamess on grendel
Gamess
Gamess is an ab initio quantum chemistry package.
Documentation for gamess is available on our manuals web-page.
There is a script qgamess, the usage is:
qgamess gamess_filename [ qsub options ]
where your input file is called gamess_filename.inp and your output
file will be called gamess_filename.log.
This script, in fact, calls the standard gamess run-script, rungms,
which uses the form rungms input_file. The .inp extension is required
for gamess input files, i.e. they must be named something.inp.
Rungms can be given the input filename with or without the .inp
extension, it will automatically record the filename without the
extension if it there.