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GAMESS

Introduction

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

GAMESS is available on the Intel P4 Linux Cluster.

Version

The version currently available on the Intel P4 Linux cluster is 19 MAY 2004 (R4).

Usage

Users are not required to complete a license agreement.

Location

The root of the GAMESS directory tree is /usr/local/gamess/

Execution

GAMESS usage is controlled via modules. Load one of the GAMESS modulefiles, gamess, at the command line, in your shell initialization script, or in your batch scripts, for example:

module load gamess  

Examples

• Test input files are in the tests subdirectory
• A batch script for Example 12

Documentation

General documentation is available from the GAMESS Home page and in the local machine directories.