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 is available on the Shared Computing Cluster (SCC). The command to run this is
scc1.bu.edu. It is only available to Boston University faculty, students and staff. An application for accessing 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.
GaussView is also available and the command to run it is
While GaussView can be easily started on the command line, Gaussian requires the following:
- Creating a Gaussian input file describing the desired calculation.
- 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
Online, you can visit the Gaussian WWW site which includes information such as a FAQ, release notes, product information and more.
There is also a PDF format slide presentation entitled Introduction to GaussView and Gaussian available.
The Gaussian documentation for the g09 version can be found here.