GAMESS (US)

GAMESS (US)

GAMESS (US) is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. [ "Computational Chemistry", David Young, Wiley-Interscience, 2001. Appendix A. A.2.3 pg 334, GAMESS ] [ cite journal|title=General Atomic and Molecular Electronic Structure System|year=1993|journal=J. Comput. Chem.|volume=14|pages=1347–1363|author=M.W. Schmidt et al.|doi=10.1002/jcc.540141112 ] [ 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. ] 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 [http://www.msg.chem.iastate.edu Gordon research group] at Iowa State University.

Capabilities

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 Orbital (NBO) population analysis program.

External links

* [http://www.msg.chem.iastate.edu/gamess/ GAMESS-US Homepage]

References

ee also

* GAMESS (UK)
* PC GAMESS
* GAUSSIAN
* MOLCAS
* MOLPRO
* MPQC
* NWChem
* PQS
* Psi3
* Q-Chem
* Quantum chemistry computer programs


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  • GAMESS (US) — программа пакета вычислительной квантовой химии.[1][2][3] Аббревиатура расшифровывается как General Atomic and Molecular Electronic Structure System. В 1981 году появилось две стабильных ветви GAMESS: GAMESS (US) и GAMESS (UK), с тех пор их… …   Википедия

  • GAMESS — steht für General Atomic Molecular and Electronic Structure System und ist die Bezeichnung für ein Softwarepaket zur Verwendung in der Quantenchemie. Nachdem dessen Entwicklung in den 1980er Jahren in die beiden Zweige GAMESS (UK) und GAMESS (US) …   Deutsch Wikipedia

  • GAMESS (UK) — is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code split in 1981 into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. Many of the early… …   Wikipedia

  • GAMESS (UK) — GAMESS steht für General Atomic Molecular and Electronic Structure System und ist die Bezeichnung für ein Softwarepaket zur Verwendung in der Quantenchemie. Nachdem die Entwicklung von GAMESS in den 1980er Jahren in die beiden Zweige GAMESS (UK)… …   Deutsch Wikipedia

  • GAMESS — is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original code of GAMESS split in 1981 and now the three version differ considerably:* GAMESS (US) * GAMESS (UK) * PC GAMESS …   Wikipedia

  • GAMESS (US) — Bei GAMESS (US) handelt es sich um ein umfangreiches Software Paket für die Computerchemie, das von Mark Gordon an der Iowa State University entwickelt wurde und auch bis heute betreut wird. Es ist nicht zu verwechseln mit GAMESS (UK), das seit… …   Deutsch Wikipedia

  • PC GAMESS — PC GAMESS/Firefly is an ab initio computational chemistry program for Intel compatible x86, x86 64 processors based on GAMESS (US) sources. However, it has mostly been rewritten (about 60 70% of the code), especially in platform specific parts… …   Wikipedia

  • PC GAMESS — / Firefly  программный пакет для ab initio квантовохимических расчётов. Работает на Intel совместимых процессорах архитектур x86 и x86 64 (только 32 битная версия). Основана на коде пакета программ GAMESS (US). Автором было переписано 60… …   Википедия

  • Firefly (программа) — У этого термина существуют и другие значения, см. Firefly. Firefly (ранее известен как PC GAMESS)   программный пакет для ab initio квантовохимических расчётов. Работает на Intel совместимых процессорах архитектур x86 и x86 64 (только 32… …   Википедия

  • Fragment molecular orbital — The fragment molecular orbital method (FMO) is a computational method that can compute very large molecular systems with thousands of atoms using ab initio quantum chemical wave functions. Introduction The fragment molecular orbital method (FMO)… …   Wikipedia

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