GAMESS (US)

GAMESS stands for General Atomic Molecular and Electronic Structure System and is the name of a software package for use in quantum chemistry. After its development in the 1980s in the two branches GAMESS (UK) and GAMESS (U.S.) was divided, they are individually maintained and differ significantly. Many early developments have been incorporated in the British ATMOL program.

GAMESS (UK)

GAMESS (UK) can perform a number of standard computer- chemical calculations of electronic structures, such as Hartree -Fock, Møller- Plesset perturbation theory of first and second order (MP2 & MP3), coupled cluster ( CCSD and CCSD (T)), density functional theory ( DFT), Configuration interaction (CI ) and others. Calculations of valence-bond wave functions are the TURTLE code of JH van Lenthe possible.

GAMESS (UK) is being developed by CFS, a software company under the license of the "UK's Council for the Central Laboratories of the Research Councils ( CCLRC ) ." The full version of the software is free only for academic researchers within the UK, foreign researchers and industrial users to pay royalties. A free demo version is available.

GAMESS (U.S.)

The software package GAMESS (U.S. ) for the computational chemistry has been developed independently of the British version of Mark Gordon at Iowa State University and is today managed by him. It has unlike GAUSSIAN not commercial but an academic license and is thus free for academics. It is now comparable with GAUSSIAN in function and performance, and has - reached a large spread - not least for reasons of cost. In addition to the group led by Mark Gordon, a large number of other theoretical chemical groups involved around the world in the development of GAMESS. The program is now available for all common platforms such as Mac OS, Linux and Windows.

Just as GAUSSIAN also GAMESS no graphical user interface. Input and output of data carried as text files in ASCII code. However, it is possible to combine GAMESS with various graphic programs that facilitate the entry or the evaluation of the output files.

As the British version is also GAMESS (U.S. ) with the Hartree- Fock method ( with RHF, ROHF and UHF), configuration interaction, coupled cluster, the Möller- Plesset perturbation theory and density functional theory compatible, moreover, with MCSCF (multi- configuration self - consistent field ).