ARL MSRC Performance Case Studies Repository
Application Program

GAMESS

Abstract

GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute wavefunctions 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).

Cost

Public Domain

DateOfInformation

Mon Feb 22 10:27:23 1999

Domain

Computational Chemistry and Materials (CCM)

Keyword

Ab Initio, Electronic Structure

Language

Fortran and C

Webpage

http://www.msg.ameslab.gov/GAMESS/GAMESS.html

ContactIs

Mark S. Gordon and Michael W. Schmidt

Author(s)

Mark S. Gordon and Michael W. Schmidt

PerformanceStudiedBy

Performance of parallel GAMESS on eckert on poss3f input set

browne@cs.utk.edu