# gamess

## Summary

+ **Module Name:** gamess
+ **Support Level:** Secondary Support
+ **Software Access Level:** Open Access
+ **Home Page:** [http://www.msg.ameslab.gov/gamess/](http://www.msg.ameslab.gov/gamess/)

## Software Description

General Atomic and Molecular Electronic Structure System is a general ab
initio quantum chemistry package. GAMESS can compute wavefunctions
ranging from RHF, ROHF, UHF, GVB and MCSCF, with CI and MP2 energy
corrections available for some of these.
## General Linux

Programs can be submitted to a queue using a [Slurm
script](https://msi.umn.edu/our-resources/knowledge-base/slurm-job-submission-and-scheduling)
such as the template runscript for GAMESS on Agate below. Be sure to
replace YOURSCRATCH with a path to a directory that you own.

	#!/bin/bash
	#SBATCH --mail-type=END
	#SBATCH --nodes=4 --ntasks-per-node=8
	#SBATCH --time=4:00:00
	#SBATCH --mem-per-cpu=1500M

	mkdir ~/scr
	cd $SLURM_SUBMIT_DIR

	module load gamess

	rungms table512 8 4 /scratch.global/YOURSCRATCH >& your.out

For versions of GAMESS starting with March 2017, the rungms syntax
is:

	rungms [input] [/path/to/scratchdir]

For these newer versions, the num_procs and num_nodes arguments are
taken from Slurm environment variables when run inside a submitted job.
Outside of a job, rungms will run on a single core.