GAMESS

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. The home page is here. The official documentation is here.

Using GAMESS at NERSC

GAMESS is provided on Cori via the gamess module. Users should invoke GAMESS using the rungms script which is added to the user's $PATH after loading a gamess module. The syntax for the rungms script is:

rungms <input file> 00 <number of processes>

The directory $GAMESS_DIR/hsw/tests/standard includes a large number of example inputs files that are included with the GAMESS installation.