GAMESS (US)
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| Developer(s) | Iowa State University Quantum Chemistry Group |
|---|---|
| Initial release | 1 October 1977 |
| Stable release |
Dec 5, 2014 / December 5, 2014
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| Development status | Active |
| Written in | FORTRAN 77, C |
| Operating system | Windows; Unix, Unix-like: Linux, FreeBSD, Mac OS X |
| Available in | English |
| Type | Computational chemistry |
| License | Proprietary freeware |
| Website | www |
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon Research Group at Iowa State University. GAMESS (US) source code is available as freeware, but is not open-source software, due to license restrictions.
GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, 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 (MP2), and coupled cluster (CC) theory. Solvent effect can be considered using quantum mechanics and molecular mechanics through 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 directly perform molecular mechanics, it can do mixed quantum mechanics and molecular mechanics calculations through effective fragment potentials or through an interface with the Tinker code. The fragment molecular orbital method can be used to treat large systems, by dividing them into fragments.
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