Gaussian

The cluster provides the following versions of Gaussian:

Available versions of Gaussian

Version	Linda support	CPU support	GPU support	Modulefile
16-A.03	yes	yes	no	gaussian/16-A.03-nvhpc-25.5

Running Gaussian

When loading a gaussian module, the GAUSS_SCRDIR is automatically set to your scratch space: /mnt/scratch/local/$USER (see our storage guide for more information). If you want to overwrite this value to use a different directory (e.g. /mnt/scratch/local/$USER/gaussian):

• ensure the folder pointed to by GAUSS_SCRDIR exists. Keep in mind that your scratch folder /mnt/scratch/local/$USER is local to each node, deleted at the end of each job and created when starting a new job (see our storage guide for more information).

• do so AFTER loading the module, else your change will have no effect. For example,

# This works
mkdir -p /mnt/scratch/local/$USER/gaussian
module load gaussian/16-A.03-nvhpc-25.5
export GAUSS_SCRDIR="/mnt/scratch/local/$USER/gaussian"

# This does not
mkdir -p /mnt/scratch/local/$USER/gaussian
export GAUSS_SCRDIR="/mnt/scratch/local/$USER/gaussian"
module load gaussian/16-A.03-nvhpc-25.5

Example Slurm Job Script

#!/bin/bash
#SBATCH --job-name=gaussian_cpu
#SBATCH --partition=compute
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=128
#SBATCH --time=02:00:00
#SBATCH --output=gaussian_%j.out
#SBATCH --error=gaussian_%j.err

module load gaussian/16-A.03-nvhpc-25.5

# (OPTIONAL) Set Gaussian scratch directory
# The default is "/mnt/scratch/local/$USER"
export GAUSS_SCRDIR=/mnt/scratch/local/$USER/gaussian_scratch
mkdir -p $GAUSS_SCRDIR

# Gaussian input file
INPUTFILE="molecule.com"

# Run Gaussian
g16 < $INPUTFILE > molecule.log