Gaussian

Please be aware that we don't have a site licens for Gaussian. People that want to use Gaussian should contact the person listed when trying to load the module.

module load Gaussian

The following example can be used as a job script for running Gaussian jobs:

#!/bin/bash
#SBATCH --job-name=gaussian
#SBATCH --time=0-24:00:00
#SBATCH --partition=regular
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=8
#SBATCH --mem=4gb

module load Gaussian/16.B.01
srun g16 inputfile.inp outputfile.out

Gaussian can only do shared memory parallel calculations, i.e. using processors within the same node, so --nodes should always be 1. Furthermore, it is important to start only one Gaussian process/task, which itself will make use of the available cores. This is achieved by settings --ntasks to 1, while --cpus-per-task can vary: srun will then launch only one Gaussian process.

Finally, make sure to use the same number of requested cores and same amount of memory in your Gaussian input file, e.g.:

%Mem=4096MB
%NProcShared=8
#P MP2 aug-cc-pVTZ SCF=Tight

methanol dimer MP2

0 1
6 0.754746 -0.733607 -0.191063
1 -0.033607 -1.456810 -0.395634
1 1.007890 -0.778160 0.867678
1 1.635910 -0.998198 -0.774627
8 0.317192 0.576306 -0.534002
1 1.033100 1.188210 -0.342355
6 1.513038 3.469264 0.971885
1 1.118398 2.910304 1.819367
1 0.680743 3.818664 0.361783
1 2.062618 4.333044 1.344537
8 2.372298 2.640544 0.197416
1 2.702458 3.161614 -0.539550