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GAMESS (US)
| Description |
GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Analytic gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment Potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including third order Douglas-Kroll scalar corrections, and numerous spin-orbit coupling options. The chart below summarizes the program's present capabilities for obtaining wavefunctions, applying correlation treatments, and computing derivatives
SCFTYP= RHF ROHF UHF GVB MCSCF
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SCF Energy CDpF CDp CDp CDp CDpF
SCF analytic gradient CDpF CDp CDp CDp CDpF
SCF numerical Hessian CDpF CDp CDp CDp CDp
SCF analytic Hessian CDp CDp - CDp Dp
MP2 energy CDpF CDp CDp - CDp
MP2 gradient CDpF Dp CDp - -
CI energy CDp CDp - CDp CDp
CI gradient CD - - - -
CC energy CDpF CD - - -
EOM energy CD - - - -
DFT energy CDpF CDp CDp - -
DFT gradient CDpF CDp CDp - -
TD-DFT energy CDpF - CDp - -
TD-DFT gradient CDp - - - -
MOPAC energy yes yes yes yes -
MOPAC gradient yes yes yes - -
Here:
C=conventional storage of integrals on disk
D=direct AO integral computation
p=parallel execution
F=Fragment MO compatibility
Official Homepage
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| Documentation |
Users Manual
A complete summary of the program capabilities, including all run types and molecular properties can be found in INTRO.DOC, the first chapter of the GAMESS documentation
Other References
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| License Agreement and Citation Format |
License Agreement
Citation Format
"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, 1347-1363(1993).
"Advances in electronic structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp. 1167-1189, in "Theory and Applications of Computational Chemistry: the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors), Elsevier, Amsterdam, 2005.
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| How to Access the Program |
Not Available
Users are encouraged to install into their own directory.
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| Using the Program |
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| Additional Notes |
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Last Updated - 8th Apr 2013 |
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