[ description ]

Gaussian 03 is a system of programs for performing a variety of semi-empirical and ab-initio molecular orbital (MO) calculations. It 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

Thermochemical properties

Bond and reaction energies

Reaction pathways

Molecular orbitals

Atomic charges

Multipole moments

Electron affinities and ionization potentials

Polarizabilities and hyperpolarizabilities

Electrostatic potentials and electron densities

A more detailed description of the Gaussian 03 package is available from the Gaussian web site.

[ documentation ]

A paper copy of the Gaussian 03 manuals may be borrowed from the system administrator.

An HTML copy of an earlier version of Gaussian is available from the Gaussian web site.

[ availability ]

Gausian 03 is available on osiris. Due to licensing restrictions, you must be a member of the gaussrun group to run Gaussian 03 (the UNIX id command will show you what groups you are a member of). If you are not a member of the gaussrun group and would like to run Gaussian 03, please contact the system administrator.

After you have configured your account to use WMC login scripts, you can use the g03 command on the command line. Examples:

$ g03 water
runs Gaussian 03 taking the input as water.com, and saving the output in water.log.

$ g03 < water.g03 > water.out
runs Gaussian 03 using the file water.g03 as the input, and writing the output to water.out.