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en:services:application_services:high_performance_computing:software:gaussian [2022/11/18 12:23] – [Gaussian16] venden:services:application_services:high_performance_computing:software:gaussian [2024/05/15 10:30] – jbierma1
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-====== 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 ====== ====== 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: 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:
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 ====  Running Gaussian  ==== ====  Running Gaussian  ====
- 
  
 Then modify the following job script according to your needs (e.g. different gaussian version).  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 === === Gaussian16 ===
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 #Load Module #Load Module
-module load gaussian-src/16-C.01+module load gaussian
 #Setup Gaussian #Setup Gaussian
 . $GAUSSIAN_SRC_ROOT/bsd/g16.profile . $GAUSSIAN_SRC_ROOT/bsd/g16.profile