Gaussian

This manual describes Gaussian 98, a connected system of programs for performing a variety of semi-empirical and ab initio molecular orbital (MO) calculations. It is designed as a complete reference to all of the program's capabilities.

Gaussian 98 is capable of predicting many 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 diachroism intensities
• Electron affinities and ionization potentials
• Polarizabilities and hyperpolarizabilities
• Electrostatic potentials and electron densities

Computations can be carried out on systems in the gas phase or in solution, and in their ground state or in an excited state. Thus, Gaussian 98 can serve as a powerful tool for exploring areas of chemical interest like substituent effects, reaction mechanisms, potential energy surfaces, and excitation energies.

Gaussian is compiled to run on MMLAB2. This is a multiprocessor SGI Origin 200 and is the fastest computer in the Bioinformatics Resource.

To run Gaussian, you can log into MMLAB2 and type

g98

The easiest way to set up and run Gaussian jobs is using GaussView or by using the Sybyl Software.

To run GaussView, log into MMLAB2 and type

gv

For more help on Gaussian, visit the Gaussian On-Line Help or visit the Gaussian Corprate Web Site