| 词条 | GAMESS (UK) |
| 释义 |
| name = GAMESS-UK | logo = | logo alt = | screenshot = | caption = | screenshot alt = | collapsible = | author = | developer = Computing for Science Ltd. CCLRC Daresbury Laboratory | released = {{Start date and age|1981}} | latest release version = 7.0 | latest release date = {{Start date and age|2010|01|01|df=yes}} | latest preview version = | latest preview date = | status = Active | programming language = C, Fortran | operating system = Linux, Mac OS X, AIX, Tru64 UNIX; Windows | platform = x86, x86-64, PowerPC, MIPS, SPARC, Alpha | size = | language = English | genre = Computational chemistry | license = Proprietary: freeware in UK; demo, serial, parallel, site-wide, joint software development | alexa = | website = {{URL|www.cfs.dl.ac.uk}} | repo = | standard = | AsOf = }} 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. 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. See also
References
External links
3 : Computational chemistry software|Science and Technology Facilities Council|Science and technology in Cheshire |
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