General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry. The original code split in 1981 into GAMESS-UK and GAMESS (US) 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.
|Developer(s)||Computing for Science Ltd.|
CCLRC Daresbury Laboratory
7.0 / 1 January 2010
|Written in||C, Fortran|
|Operating system||Linux, Mac OS X, AIX, Tru64 UNIX; Windows|
|Platform||x86, x86-64, PowerPC, MIPS, SPARC, Alpha|
|License||Proprietary: freeware in UK; demo, serial, parallel, site-wide, joint software development|
GAMESS-UK can perform many general computational chemistry calculations, including Hartree–Fock method, 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.
- Guest *, Martyn F.; Bush, Ian J.; Van Dam, Huub J. J.; Sherwood, Paul; Thomas, Jens M. H.; Van Lenthe, Joop H.; Havenith, Remco W. A.; Kendrick, John (2005). "The GAMESS-UK structure package: algorithms, developments and applications". Molecular Physics. 103 (6–8): 719–747. arXiv:1506.05421. Bibcode:2005MolPh.103..719G. doi:10.1080/00268970512331340592. This is one of the most cited chemistry papers