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| en:services:application_services:high_performance_computing:software:gaussian [2024/05/15 10:30] – jbierma1 | en:services:application_services:high_performance_computing:software:gaussian [2024/05/15 11:57] (current) – 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 < | ||
| + | * 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 | ||
| + | < | ||
| + | module av gaussian | ||
| + | </ | ||
| + | |||
| + | ==== 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/ | ||
| + | |||
| + | < | ||
| + | #!/bin/sh | ||
| + | #SBATCH -p fat | ||
| + | #SBATCH -n 24 | ||
| + | #SBATCH -N 1 | ||
| + | #SBATCH -C " | ||
| + | #SBATCH -t 24:00:00 | ||
| + | |||
| + | #Load Module | ||
| + | module load gaussian | ||
| + | #Setup Gaussian | ||
| + | . $g16root/ | ||
| + | #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 < | ||
| + | |||
| + | < | ||
| + | sbatch myjob.job</ | ||