QuickStart - Gaussian

Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling.

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Use GlobalProtect to access HPC

 Portal: vpn-groups.kennesaw.edu
 NetID and Duo login required

SSH

$ ssh NetID@hpc

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Use Gaussian interactively

Start an interact session

 $ interact

List versions of Gaussian available

$ module avail Gaussian

Load Gaussian environment module

 $ module load Gaussian
 Note: default is Gaussian/16 (also referred to as g16)

Run your test job

$ g16 <input-file >output-file

Exit the interact session

$ exit
Note: you must exit interact before you submit jobs to the scheduler.

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Build a Gaussian job script (run_g16.pbs)

#!/usr/bin/bash
#PBS -N gaussian_iodine
#PBS -l nodes=1:ppn=24
#PBS -l walltime=10:00:00
#PBS -m abe                    ## mail on abort, begin and error
#PBS -M your_email@kennesaw.edu
#PBS -j oe                        ## same file for output and error
 
JOBID=$( echo ${PBS_JOBID} | cut -f1 -d. )
 
module load Gaussian

# set up needed variables, paths and files
# run your job

$ g16 < input.file > 
## input is usually either .com or .gjf

exit 0

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Submit  your job

$ qsub run_g16.pbs

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For more Gaussian and GaussView Tutorial Videos: 
http://gaussian.com/videos/