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--- en:services:application_services:high_performance_computing:software:gaussian [2021/04/22 15:04] – created mboden
+++ en:services:application_services:high_performance_computing:software:gaussian [2022/11/18 12:23] (current) – [Gaussian16] vend
@@ Line 1: / Line 1: @@
+====== 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 ======
+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).
+=== Gaussian09 ===
+++++ Example for the version 09 |
+<code>
+#!/bin/sh
+#SBATCH -p fat
+#SBATCH -n 24
+#SBATCH -N 1
+#SBATCH -t 24:00:00
+export g09root="/usr/product/gaussian/g09/d01"
+. $g09root/g09/bsd/g09.profile
+MYSCRATCH=`mktemp -d /scratch/users/${USER}/g09.XXXXXXXX`
+if [ -d ${MYSCRATCH} ]; then
+  echo "Temporary files for this job will be created in ${MYSCRATCH}"
+  echo "Please check if this directory has been removed when the job has finished!"
+  export GAUSS_SCRDIR=${MYSCRATCH}
+else
+  export GAUSS_SCRDIR=$TMP_LOCAL
+fi
+g09 myjob.com myjob.log
+if [ -d ${MYSCRATCH} ]; then
+  rm -rf ${MYSCRATCH}
+  echo "Removed ${MYSCRATCH}"
+fi
+exit 0</code>
+++++
+=== 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-src/16-C.01
+#Setup Gaussian
+. $GAUSSIAN_SRC_ROOT/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>