Gaussian

Gaussian is available through software modules that must be loaded to make the software accessible. To see which versions are installed, and to load an appropriate version, type e.g:

module avail gaussian
module load gaussian/G16.B01

Gaussian can be run using a job script similar to the one below. Further advice on configuring jobs on Hamilton can be found on the Running jobs page.

#!/bin/bash
# Request resources
#SBATCH -p shared          # SLURM queue.  Use 'long' for jobs longer than 3 days.
#SBATCH -t 00-01:00:00     # job time limit, in the format dd-hh:mm:ss
#SBATCH -c 1               # number of cores to allocate.
#SBATCH --mem=1G           # memory required, in units M,G or T, up to 246G.
#SBATCH --gres=tmp:1G      # temporary disk space on compute node, up to 400G.

# Load the Gaussian module and set up the Gaussian environment

module load gaussian/G16.B01
unset OMP_PROC_BIND
unset OMP_PLACES

# Gaussian can create large, temporary files.  The following line ensures that these
# are stored locally on the compute node for better job performance.  $TMPDIR is
# automatically removed when the job ends:

export GAUSS_SCRDIR=$TMPDIR

# Gaussian checkpoint files should not be stored in $TMPDIR! Place them in your
# /nobackup directory by adding a line at the start of your Gaussian input file:
# %Chk=/nobackup/your_username/your_directory/filename

# run Gaussian. It will one run one thread per allocated CPU core.
g16 your_input_file.gjf

The resources requested with #SBATCH -c and #SBATCH --mem should be mirrored at the top of your Gaussian input file.  The example below is adapted from https://gaussian.com/running/.  Note that the file must end with a blank line.

%Chk=/nobackup/<your_user_name>/water.chk
%NprocShared=1
%Mem=1GB
# RHF/6-31G(d)

water energy

0  1
O
H  1  1.0
H  1  1.0  2  120.0