Gaussian and Gaussian are computational chemistry software which allow modeling of complex chemical reactions and substances at high levels of accuracy. Software is used by chemists, chemical engineers, materials scientists, and other researchers worldwide.
For more information about Gaussian and GaussView, visit the vendor page at www.gaussian.com
Getting Started with Gaussian
Step 1
Write a sample input script for gaussian g09. This file will be used by gaussian to describe the problem.
Example: benz_g09.com
Step 2
Write a SLURM submission script to run gaussian on the cluster.
Example: example_g09.sh
The SBATCH directives set up the resources for SLURM to allocate. Within the script files are created that gaussian requires, particularly sourcing the g09.profile which sets up the enviroment for gaussian to function.
#!/bin/bash
#SBATCH -J G09
#SBATCH --time=01:00:00
#SBATCH --partition=batch
#SBATCH --mem-per-cpu=4000
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --error=GaussianJob.%J.stderr
#SBATCH --output=GaussianJob.%J.stdout
nodelist > ./machines.LINUX
echo $SLURM_JOB_ID > ./jobid
module load gaussian/g09
source ${g09root}/g09/bsd/g09.profile
export GAUSS_SCRDIR=$TMPDIR
g09 benz_g09.com
Step 3
Submit the submission script to SLURM
sbatch example_g09.sh
For a more detailed overview of Gaussian please contact tts-research@tufts.edu for information regarding future workshops.