====== 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

====  Gaussian versions  ====
To see the available Gaussian versions and variants, run
<code>
module av gaussian
</code> 

====  Running Gaussian  ====

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

=== Gaussian16 ===

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

<code>
#!/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</code>

This tells the batch system to submit the job to partition fat and require 24 processors on one host <nowiki>(-N 1)</nowiki> 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

<code>
sbatch myjob.job</code>