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Gaussian 03

Gaussian 03

Gaussian 03 is a connected series of programs for performing a variety of semi-empirical molecular orbital calculations.

General Information

Gaussian 03 is capable of predicting many properties of molecules and reactions, in the gas phase and in solution, including the following:

Molecular energies and structures
Energies and structures of transition states
Vibrational frequencies
IR and Raman spectra (including pre-resonance Raman)
Thermochemical properties
Bond and reaction energies
Reaction pathways
Molecular orbitals
Atomic charges
Multipole moments
NMR shielding and magnetic susceptibilities
Spin-spin coupling constants
Vibrational circular dichroism intensities
Electronic circular dichroish intensities
g tensors and other tensors of hyperfine spectra
Optical rotations
Vibration-rotation coupling
Anharmonic vibrational analysis and vibration-rotation coupling
Electron affinities and ionization potentials
Polarizabilities and hyperpolarizabilities (static and frequency-dependent)
Anisotropic hyperfine coupling constants
Electrostatic potentials and electron densities

Windows and UNIX Versions of Gaussian

Gaussian 03 at UMKC can be run on your Windows PC or from your Tru64 UNIX account.
GaussView 3.0 can be run on your Windows PC to analyze/plot data obtained from either platform.

Media for Gaussian 03 and GaussView 3.0 for Windows PC installation is available from John Whitchurch in the Department of Chemistry.

A Tru64 UNIX account on Hilbert is available via an Account Request.
Be sure to include Gaussian as the primary reason for requesting the account.
A faculty sponsor is required when Gaussian calculations are involved.

Gaussian Installation for Existing Hilbert Accounts

The Gaussian system includes initialization files to set up the user environment for running the program. Users should include the following in their login scripts in order to set up the G03 run environment.

Bourne, BASH, and KSH shell users should add the following to their .profile:

# Gaussian run environment
g03root='/usr/local/gaussian'
GAUSS_SCRDIR='/tmp/.gaussian'
export g03root GAUSS_SCRDIR
. $g03root/g03/bsd/g03.profile

CSH and TCSH shell users should add the following to their .login:

# Gaussian run environment
setenv g03root "/usr/local/gaussian"
setenv GAUSS_SCR "/tmp/.gaussian"
source $g03root/g03/bsd/g03.login

In addition, contact ops@cctr.umkc.edu to have your Hilbert username added to the gaussian access group.

Running Gaussian on UNIX

Gaussian 03 may be run interactively using one of two command styles:

g03 job-name
-or-
g03 <input-file> output-file

In the first form, the program reads input from job-name.com and writes its output to job-name.log.
When job-name is not specified, the program reads from standard input and writes to standard output,
and these can be redirected or piped in the ususl UNIX fashion.
Either form of command can be forced to the background in the same manner as any shell command using &.

Gaussian Documentation

Gaussian 03 Online Manual

Gaussian Technical Notes

ops@cctr.umkc.edu

Information Services, Central Computing
University of Missouri Kansas City