Gaussian

From the Gaussian website https://gaussian.com/

Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide.

Accessing Gaussian on CSD3

Cambridge holds a site licence for Gaussian, so the gaussian installs can be used by any Cambridge accademic user. To request that your account on CSD3 be added to the gaussian group please contact support@hpc.cam.ac.uk.

Running Gaussian

A sample job for Gaussian09 (a relatively old version) requires a simple job script:

#!/bin/bash
#SBATCH -J g09test
#SBATCH -A MYACCOUNT -p skylake
#SBATCH -N 1 -n 1 -c 16
#SBATCH -t 1:00:00

module load gaussian/09
g09 dimer4.inp dimer4.out

which tells gaussian to read input from dimer4.inp and write to dimer4.out. The dimer4.inp could be:

%Mem=3800MB
%NProcShared=16
#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

(note there must be a blank line at the end of the input file). Gaussian supports running in shared memory parallel mode, which is configured via the options -c to slurm and %NProcShared to Gaussian itself. These two numbers should match, and on our skylake hardware one can use up to the whole 32 cores on a compute node. Running across multiple nodes requires the Linda package.