Description

Gaussian is a general purpose electronic structure package for use in computational chemistry. It can predict properties of molecules and reactions including: molecular energies and structures, energies and structures of transition states, vibrational frequencies, IR and Raman spectra, thermochemical properties, bond and reaction energies, reaction pathways, molecular orbitals, atomic charges, multipole moments, NMR shielding and magnetic susceptibilities, vibrational circular dichroism intensities, electron affinities and ionization potentials, polarizabilities and hyperpolarizabilities, and electrostatic potentials and electron densities.
GaussView is a graphical user interface designed to be used with Gaussian to make calculations easier, quicker and more efficient.

Highlights: Powerful computational chemistry package.

Availability and Setup

Gaussian 09 and Gaussian 16 are available on the Shared Computing Cluster (SCC). Both versions are only available to Boston University faculty, students and staff. An application for getting access to Gaussian must be submitted and approved before one can start using the product; this requires logging in with your BU login ID and Kerberos password. You can tell if you have been approved to use Gaussian now or in the past by running the command groups and seeing if gaussian is listed. Wait a few hours after you submit the application to check this, however.

Once you have been approved to run Gaussian, the command to run Gaussian 09 is g09 on scc1.bu.edu. To run Gaussian 16, you need to also load the module for it by running module load gaussian/16.A.03 and then you can run g16.

GaussView is also available and the command to run it is gv. This will run the Gaussian 16 version if you have loaded the module above.

While GaussView can be easily started on the command line, Gaussian requires the following:

  1. Creating a Gaussian input file describing the desired calculation.
  2. Initializing program execution, in either interactive or batch mode.

Here is a sample input file for your reference. Please note that there must be a newline at the end of your input file in order for it to be processed correctly.

Once all input and resource specifications are prepared, Gaussian may be run interactively using one of two command styles:

scc1% g09 job-name 
    or 
scc1% g09 < input-file > output-file

An easier way to run Gaussian is through a shell script. Here is a sample execution script for your reference. This script will properly set up Gaussian to use the local scratch space of the machine it is running on.

If you want to run Gaussian in parallel, you will need to modify your shell script and your Gaussian input file. Here is modified input file that sets the nproc keyword to 4, and here is the corresponding shell script that set’s the parallel environment to omp, for shared memory execution, and 4 cores. The value of nproc should match the value given to the -pe omp flag.

Longer running jobs should be submitted to the batch system. Consult the Submitting your Batch Job page for details.

Using Gaussian and GaussView

Experienced users can find all related Gaussian files at /usr/local/apps/gaussian-09/bin/ and /usr/local/apps/gaussian-16.A.03/bin/.

Additional Help/Documentation

Online, you can visit the Gaussian WWW site which includes information such as a FAQ, release notes, product information and more.

A user reference for the Gaussian 16 version can be found here.