The General Atomic and Molecular Electronic Structure System (GAMESS) is a flexible ab initio electronic structure program. Its latest version can perform general valence bond, multiconfiguration self-consistent field, Möller-Plesset, coupled-cluster, and configuration interaction calculations. Geometry optimizations, vibrational frequencies, thermodynamic properties, and solution modeling are available. It performs well on open shell and excited state systems and can model relativistic effects. The GAMESS Home Page has additional information.
Availability and Restrictions
The current versions of GAMESS available on the Oakley and Owens Clusters are:
|18 AUG 2016 (R1)||X*|
You can use
module spider gamess to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.
Publisher/Vendor/Repository and License Type
Gordon research group, Iowa State Univ./ Proprietary freeware
GAMESS usage is controlled via modules. Load one of the GAMESS modulefiles at the command line, in your shell initialization script, or in your batch scripts, for example:
module load gamess
- Test input files are in the tests subdirectory
- Computational Chemistry Workshop materials are in ~srb/workshops/compchem/gamess
General documentation is available from the GAMESS Home page and in the local machine directories.