QuickStart Gaussian

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

  • Portal: vpn-groups.kennesaw.edu

    NetID and Duo login required.

  • $ ssh NetID@hpc

  • 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.

  • #!/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

  • $ qsub run_g16.pbs
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