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GAMESS (UK)




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 developments in the UK version arose from the earlier UK based ATMOL program, which, unlike GAMESS, lacked analytical gradients for geometry optimisation.

Additional recommended knowledge

GAMESS (UK) can perform a number of general computational chemistry calculations, including Hartree-Fock, Møller-Plesset perturbation theory (MP2 & MP3), Coupled cluster (CCSD & CCSD(T)), Density functional theory (DFT), configuration interaction (CI), and other advanced electronic structure methods. Calculation of Valence Bond wave functions are possible by the TURTLE code, due to J.H. van Lenthe.

References

M. F. Guest, I. J. Bush, H. J. J. van Dam, P. Sherwood, J. M. H. Thomas, J. H. van Lenthe, R. W. A. Havenith and J. Kendrick. "The GAMESS-UK structure package: algorithms, developments and applications", Molecular Physics, 103, 719 - 747, 2005.

See also

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