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Gaussian and GaussView Basics

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

There are currently two versions of Gaussian and GaussView available on the AIX and Linux cluster machines:

Gaussian 03 is provided exclusively for the use of Boston University faculty, students, and staff. An application must be submitted and approved before one can start using the product.

Gaussian 98 is provided for all SCF users including those who cannot use the newer Gaussian 03 package.

The commands for running Gaussian 03 and Gaussian 98 differ slightly:

	Running Gaussian	Running GaussView
Gaussian 03	g03	gview03 or gv03
Gaussian 98	g98	gv or gvx or xgv

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:

twister% g03 job-name or g03 < 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.

Using Gaussian and GaussView

Experienced users can find all related Gaussian files at /usr/local/apps/gaussian-03/g03 and /usr/local/apps/gaussian-98/g98.

Additional Help/Documentation

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

Document Name: gaussian
Author/Maintainer: Aaron D. Fuegi (aarondf@bu.edu)
Executable: /usr/local/bin/g03, /usr/local/bin/gview
Keywords: gaussian, gauss, view, molecular, quantum, chemistry
Machines List: IBM p690, IBM p655, Linux Cluster
Created February 16, 1999; Last Revised May 02, 2006; Last Modified 17:18 17-May-06
URL of this document: http://scv.bu.edu/Graphics/gaussian.html
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OIT | CCS | September 21, 2007