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High Performance Software

GAMESS

gamess

DESCRIPTION

GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute wave functions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molecules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware.

A detailed description of the program is available in the following journal article: "General Atomic and Molecular Electronic Structure System," M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem., 14, 1347-63 (1993).

USAGE

submit_gamess [input_file] [ext_file]

.inp will be added by the script to input_file. If the EXTBAS keyword is in the input file, then the name of the external basis sets file is needed in the place of "ext_file".

The application has capability to restart some types of calculations from data files. For details of how to restart, please refer to User's Manuals.

LICENSE INFORMATION

For information on supported platforms, versions and licenses, please check the AFRL DSRC Software Page:
http://www.afrl.hpc.mil/software/

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