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Gaussian

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

Setting Up Gaussian

In order to use Gaussian on Oscar, you must be a part of the 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)

Running Gaussian

Gaussian can be run either interactively or within a batch script using one of two command styles:
  • g09 job-name
  • g09 <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:

g09-test.sh

#!/bin/sh
# Job name
#SBATCH -J g09-test
​
# One task/node
#SBATCH -n 1
​
# Eight CPUs per task
#SBATCH -c 8
​
# batch partition
#SBATCH -p batch
​
# Run the command
g09 test-file.gjf
Then queue the script using
sbatch g09-test.sh
Once the job has been completed, you should have a g09-test.out, a g09-test.err, and a test-file.out.