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Gaussian 98

Introduction

Gaussian is the most popular general purpose electronic structure program. Its latest version, G03, can perform density functional theory (including time dependent), Hartree-Fock (including time dependent), Möller-Plesset, coupled-cluster, and configuration interaction calculations. Geometry optimizations, vibrational frequencies, magnetic properties, and solution modeling are available. It performs well as black-box software on closed-shell ground state systems.
The Gaussian Home Page has additional information.

Version

Various versions are installed at OSC: g98 A.7, g98 A.9 and g98 A.11.

Availability

Gaussian 98 is available on the Pentium 4 Cluster.

Usage

First time users of Gaussian 98 must sign the Gaussian indemnification paper. It is available in Academic Agreement Forms.

• Gaussian usage is controlled via modules.
• The Gaussian help facilities are accessed with g98help.
• The Gaussian utilities are executed directly by name with g98util.
• Moving Gaussian checkpoint files between OSC machines: for g98 use chkmove.

Gaussian Usage at OSC

Location

The root of the Gaussian directory tree is /loclib/g98a.9/g98/

Execution

Gaussian usage is controlled via modules. Load one of the Gaussian modulefiles, g98, g98a.7, or g98a.9 at the command line, in your shell initialization script, or in your batch scripts, for example:

module load g98

The Gaussian utilities are accessed with g98util. The Gaussian help facilities are accessed with g98help.

A simple example batch script is available. When problems arise try a verbose batch script. For further information consult the Computational Chemistry Software Applications Workshop notes.

Examples

• Examples are in the explore subdirectory.
• Examples are in the Computational Chemistry Software Applications Workshop notes.
• Here is the Gaussian input file for the example batch script above.

Optimal Performance

• Multiprocessor Gaussian jobs are recommended for SCF (HF, DFT, GVB) single point calculations, optimizations, and frequencies. Use at most 4 processors for parallel jobs by specifying %nproc=x, where x <= 4. See the Computational Chemistry Software Applications Workshop notes for further information.
• Multi-Stream Processing (MSP) Gaussian jobs are not yet recommended.

Gaussian Usage on the Cluster at OSC

Location

The root of the Gaussian directory tree is /usr/local/g98a.11.3*/g98/

Execution

Gaussian usage is controlled via modules. Load one of the Gaussian modulefiles, g98 or g98a.11.3 at the command line, in your shell initialization script, or in your batch scripts, for example:

module load g98

The Gaussian utilities are accessed with g98util. The Gaussian help facilities are accessed with g98help.

New example batch scripts are contained in the pdf file Computational Chemistry Software Applications Workshop notes and at ~srb/workshops/compchem/gaussian.

Examples

• Examples are in the explore subdirectory.
• New examples are contained in the pdf file Computational Chemistry Software Applications Workshop notes and at ~srb/workshops/compchem/gaussian.

Optimal Performance

• OSC does not have the distributed parallel version (LINDA) of Gaussian. Parallelism of Gaussian at OSC is only via shared memory. Consequently, do Not request more than one node for Gaussian jobs on OSC's non-Altix Clusters.
• Use 1 node and up to the maximum number of processors per node for parallel jobs by specifying %nproc=x, where x <= 2 at present, only for SCF (HF, DFT, GVB) calculations (single point, geometry optimizations, and frequencies). For other types of jobs even shared memory parallelism may not be worthwhile. See the Computational Chemistry Software Applications Workshop notes for further information.

Documentation

General documentation is available from the Gaussian Home page and in the explore subdirectory of the Gaussian98 version.

Citations

The required citation for this work is: Gaussian 98, Revision A.6, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.

Use of the NBO capabilities (link 607) should be cited separately as:

NBO Version 3.1, E. D. Glendening, A. E. Reed,
J. E. Carpenter, and F. Weinhold.