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.
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SSH
$ ssh NetID@hpc -
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 .gjfexit 0
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Submit Your Job
$ qsub run_g16.pbs -
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