Computation Chemistry at NCSA

GAMESS

Brief Description:

GAMESS is a general purpose ab initio electronic structure package that is capable of computing energies, geometries, vibrational frequencies, transition states, excited states, and a variety of one-electron properties based on various uncorrelated and correlated wavefunctions.

GAMESS is available to all NCSA users on the SGI/CRAY ORIGIN 2000 (modi4.ncsa.uiuc.edu).

The current version that is supported at NCSA is GAMESS January 2000..

The GAMESS documents are available as ASCII files (*.DOC) at /usr/local/apps/chemistry/Gamess/gamess.

A special script (/usr/local/bin/qgamess) is available to execute GAMESS in interactive or batch mode.

qgamess -q queuename -n number-of-processors inputfilename

where queue_name = int or batch_queue_name.

If you have problems accessing GAMESS at NCSA, please contact Sudhakar Pamidighantam.