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Gaussian

An application that provides state-of-the-art capabilities for electronic structure modeling.

Homepage Version(s): 9, 16

Gaussian requires an environment module

In order to use Gaussian, you must first load the appropriate environment module: 

module load gaussian16

Gaussian is a powerful computational chemistry program designed primarily for electronic structure modeling.

Using Gaussian on RCC Resources#

Warning

You must be a member of the Gaussian group to run Gaussian. If you want to run this program, please contact the Gaussian group and request membership through the Gaussian Group's enrollment page.

Gaussian is available in two flavors: AMD and Intel. If you attempt to run the AMD flavor on Intel processors, you will likely encounter segmentation faults. In order to avoid this, use the following syntax to load Gaussian into your path:

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$ module load gaussian16

Once you have loaded this module, you will be able to run g16 from the shell.

Do not hard-code the path to Gaussian in your scripts (for example, by setting g16root to /gpfs/research/software and then source $g16root/g16/bsd/g16.profile). If you do this, you will likely encounter segmentation faults.

Alternative Gaussian versions on the HPC#

We offer two alternative versions of Gaussian on the system if you need to use them:

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$ module load gaussian09

$ module load gaussian09nbo7

Gaussian Non-Interactive Jobs on HPC Tutorial#

In order to get started, we will use Princeton University's Introduction to HPC Gaussian Example COM file. This can be found at the Princeton GitHub. First, assuming you are logged into HPC via the terminal or through the Open OnDemand HPC Shell Access terminal, you will want to download the data file:

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wget https://raw.githubusercontent.com/PrincetonUniversity/hpc_beginning_workshop/main/gaussian/I16_S1_M1_W_Freq_LS.com

Next, we need to set up a job script similar to the one shown on the Getting Started with HPC Jobs tutorial. First, create a new file called testGaussian.sh:

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touch testGaussian.sh

Now start a VIM session to edit the file with vim testGaussian.sh. In the file, enter the following SLURM commands. In total, the SLURM file will look as follows:

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#!/bin/bash
#SBATCH --job-name=gaussianTest  # create a short name for your job
#SBATCH -A genacc_q              # Use the general access partition
#SBATCH -N 1                     # node count
#SBATCH -n 8                     # total number of tasks across all nodes
#SBATCH --mem=64G                # total memory for the job
#SBATCH --time=01:00:00          # total run time limit (HH:MM:SS)
#SBATCH --mail-type=ALL          # send emails about the job 
module purge
module load gaussian16
g16 < I16_S1_M1_W_Freq_LS.com > output.log

Once you have this set up, submit the test job:

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sbatch testGaussian.sh

You will get an email when the job finishes. Once the job is complete, you will see a SLURM output file along with any produced Gaussian output files in the same directory as where you submitted the job.

Notes#

  • If you still use the g16.profile, you will see this error: "Error. Use module load gaussian16 to get g16 in your path"
  • If you wish to use the old gaussian03, you will need to use the old method of source /usr/local/profile.d/gaussian.sh (or /usr/local/profile.d/gaussian.csh).
  • We currently do not support "LINDA" Parallelization modules on the FSU HPC.