Gaussian

Gaussian and Gaussview are computational chemistry software packages 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.inp

# HF/6-31G(d)

benzene energy

0   1
C   0.0     0.140   0.0
C   0.121   0.070   0.0
C   0.121  -0.070   0.0
C   0.0    -0.140   0.0
C  -0.121  -0.070   0.0
C  -0.121   0.070   0.0
H   0.0     0.249   0.0
H   0.217   0.125   0.0
H   0.217  -0.125   0.0
H   0.0    -0.249   0.0
H  -0.217  -0.125   0.0
H  -0.217   0.125   0.0

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 the module for gaussian is loaded which sets up the environment for gaussian to function.

#!/bin/bash
#SBATCH -p mpi
#SBATCH -n 2
#SBATCH --qos=normal
#SBATCH --account=normal
#SBATCH --ntasks-per-core=1
#SBATCH -J GAUS
#SBATCH -o runout.%j
#SBATCH -e runerr.%j
#SBATCH -t 7-00:00:00

module load gaussian/g09
g09 < benz_g09_.inp > benz_g09_.out

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.