Gaussian

Access to Gaussian is restricted, due to license requirements. In order to enable your account for Gaussian, please contact hpc-support@gwdg.de with the following information:

• Your username
• Information on amount, size (in terms of molecule size or number of basis functions) and computational method (for example DFT/6-311G* geometry optimizations) of your planned calculations

To see the available Gaussian versions and variants, run

module av gaussian

Then modify the following job script according to your needs (e.g. different gaussian version).

Example for the version 16 (gaussian-src/16-C.01):

#!/bin/sh
#SBATCH -p fat
#SBATCH -n 24
#SBATCH -N 1
#SBATCH -C "scratch"
#SBATCH -t 24:00:00

#Load Module
module load gaussian
#Setup Gaussian
. $g16root/g16/bsd/g16.profile
#Setup directory for temporary files to the automatically created $TMP_SCRATCH directory
#This will be automatically cleaned up at the end of the job.
export GAUSS_SCRDIR=${TMP_SCRATCH}
#start calculation
g16 myjob.com myjob.log

exit 0

This tells the batch system to submit the job to partition fat and require 24 processors on one host (-N 1) for 24 hours. Please make sure that myjob.com contains the line '%nprocshared=24' (without quotes) in the Link0 section! '%nprocshared' must equal the number of processes you reserve with the '-n' option. Save the script as myjob.job, for example, and submit with

sbatch myjob.job