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GAMESS (US)




GAMESS (US) is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System.[1] [2] [3] The original code split in 1981 into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. GAMESS is maintained by the members of the Gordon research group at Iowa State University.

Additional recommended knowledge

Capabilities

Summary of some basic GAMESS capabilities
(C - conventional integrals storage, D - direct AO integration, p - parallel execution, F - Fragment MO compatibility)
SCFTYP= RHFROHFUHFGVBMCSCF
Energy CDpF CDp CDp CDp CDpF
analytic gradient CDpF CDp CDp CDp CDpF
numerical Hessian CDpF CDp CDp CDp CDp
analytic Hessian CDp CDp - CDp CDp
MP2 energy CDpF CDp CDp - CDp
MP2 gradient CDpF Dp CDp - -
CI energy CDp CDp - CDp CDp
CI gradient CD - - - -
CC energy CDpF - - - -
EOM energy CD - - - -
DFT energy CDpF CDp CDp - -
DFT gradient CDpF CDp CDp - -
MOPAC energy yes yes yes yes -
MOPAC gradient yes yes yes - -

GAMESS (US) can perform a number of general computational chemistry calculations, including Hartree-Fock, Density functional theory (DFT), Generalized Valence Bond (GVB), and Multi-configurational self-consistent field (MCSCF). Correlation corrections after these SCF calculations can be estimated by configuration interaction (CI), second order Møller-Plesset perturbation theory, and coupled cluster theory. Solvent effect can be considered using discrete effective fragment potentials or continuum models (such as PCM). Relativistic corrections can be calculated, including third order Douglas-Kroll scalar terms.

While the program does not perform molecular mechanics, it can be interfaced with the TINKER code for molecular mechanics to do mixed molecular mechanics/quantum mechanics calculations. The Fragment Molecular Orbital method can be used to treat large systems, by dividing them into fragments.

It can also be interfaced with the valence bond VB2000 and XMVB programs and the Natural Bond Order (NBO) analysis program.

References

  1. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.3 pg 334, GAMESS
  2. ^ M.W. Schmidt et al. (1993). "General Atomic and Molecular Electronic Structure System". J. Comput. Chem. 14: 1347-1363.
  3. ^ M. S. Gordon and M. W. Schmidt, Advances in electronic structure theory: GAMESS a decade later, in Theory and Applications of Computational Chemistry, the first 40 years, C. E. Dykstra, G. Frenking. K. S. Lim and G. E. Scusaria, Elsevier, Amsterdam, 2005.

See also

 
This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "GAMESS_(US)". A list of authors is available in Wikipedia.
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