gaussian.md

description
Gaussian is a general purpose computational chemistry package. Oscar uses the Gaussian 9 package.

Gaussian

Setting Up Gaussian

In order to use Gaussian on Oscar, you must be a part of the ccv-g09 group. To check your groups, run the groups command in the terminal.

You must first choose a Gaussian module to load. To see available Gaussian modules, run module avail gauss. You can load a Gaussian module using the command module load <module-name>.

Available Versions

• Gaussian 9 (g09)
• Gaussian 16 (g16)

NOTE: There are three versions of g09, you can load any one of those, but the newer version g16 is preferred now. If using g09 just replace g16 below with g09.

Running Gaussian

Gaussian can be run either interactively or within a batch script using one of two command styles:

• g16 job-name
• g16 <input-file >output-file

In the first form, the program reads input from job-name.gjf and writes its output to job-name.log. When no job-name has been specified, the program will read from standard input and write to standard output

Given a valid .gjf file (we'll call it test-file.gjf), we can use the following simple batch script to run Gaussian:

g16-test.sh

#!/bin/sh
# Job name
#SBATCH -J g16-test

# One task/node
#SBATCH -n 1

# Eight CPUs per task
#SBATCH -c 8

# batch partition
#SBATCH -p batch

# Run the command
g16 test-file.gjf

Then queue the script using

sbatch g16-test.sh

Once the job has been completed, you should have a g16-test.out, a g16-test.err, and a test-file.out.