GAMESS-US

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This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.

The General Atomic and Molecular Electronic Structure System (GAMESS)^[1] is a general ab initio quantum chemistry package.

Running GAMESS

File : gamess-us_job.sh

#!/bin/bash
#SBATCH --cpus-per-task=2       # Number of CPUs
#SBATCH --mem-per-cpu=2000M     # memory per CPU in MB
#SBATCH --time=0-00:30          # time (DD-HH:MM)

module load gamess-us/20170420-R1

rungms methanol_B3LYP_631Gd.inp  &>  methanol_B3LYP_631Gd.out

References

↑ GAMESS-US Homepage: http://www.msg.ameslab.gov/gamess/

[homepage-1] GAMESS-US Homepage: http://www.msg.ameslab.gov/gamess/

[1]