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Gaussian

Gaussian is a general-purpose electronic structure program supporting HF, DFT, post-HF, semiempirical, and molecular mechanics methods.

Licensing

Access to Gaussian requires membership in the g09 or g16 Unix group. If you cannot load the module, contact support-hpc@dipc.org to request access.

Loading the module

module load Gaussian/16

To see all installed versions across clusters, check the software catalog or run module spider Gaussian.

Expand to see all available modules on each cluster
Gaussian/03-dp Gaussian/16
Gaussian/03-dp Gaussian/16 Gaussian/16-C.01-double
Gaussian/16-C.01-mod Gaussian/16-dp
Gaussian/03-dp Gaussian/09 Gaussian/16
Gaussian/16-C.01 Gaussian/16-dp

Batch job example

gaussian.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=gaussian
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=12
#SBATCH --mem=75G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load Gaussian/16

export GAUSS_SCRDIR=/lscratch/$USER/$SLURM_JOB_ID
mkdir -p $GAUSS_SCRDIR

# Inject CPU and memory settings into the input file header
sed -i "1i %NProcShared=${SLURM_CPUS_PER_TASK}\n%Mem=${SLURM_MEM_PER_NODE}MB" input.com

g16 < input.com > output.log

rm -rf $GAUSS_SCRDIR

Scratch directory

Gaussian writes large temporary files. Always set GAUSS_SCRDIR to /lscratch (local disk) or /scratch. If left undefined, Gaussian uses the submission directory, which may fill up your quota.

Do not hardcode resources in the input file

The batch script above injects %NProcShared and %Mem from SLURM variables so your .com file stays portable. If you prefer to set them manually in the input file, remove the sed line and make sure the values match your SLURM request.

Restarting jobs

If a Gaussian job is interrupted (crash, walltime limit), it can often be restarted from a checkpoint file (.chk). See the Gaussian restart FAQ for details on adding %OldChk and Restart keywords to your input.

GaussView

GaussView is the graphical interface for setting up and visualizing Gaussian calculations. To use it interactively, start a VNC session and run:

module load Gaussian/16
gv

See also