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QuickStart Gaussian

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

Use the Virtual Private Network (VPN) to access HPC

Virtual Private Network (VPN) Application: Global Protect

Portal: vpn-groups.kennesaw.edu

Note: HPC connection requirements may change to align with current security policies. 榴莲黄视频 the for current instructions on .
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.
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
Submit Your Job

$ qsub run_g16.pbs
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