====== Gaussian ======

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

<code>
#!/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
</code>
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.:

<code>
%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
</code>