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GAMESS-UK is an ab initio molecular electronic structure program for performing SCF- , DFT-, and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. Based on the original GAMESS software from the National Resource for Computational Chemistry (NRCC, 1981), development of the code over the past decade has been coordinated by the Daresbury Laboratory as part of the CCP1 project (formally under the auspicies of the UK Science and Engineering Research Council, SERC, and more recently through the Engineering and Physical Sciences Research Council, EPSRC).
This development continues to be carried out by an International Consortium comprising Dr. M.F. Guest (Daresbury Laboratory), Dr J.H. van Lenthe (Utrecht University, Netherlands) and Dr. J. Kendrick (Institute of Pharmaceutical Innovation, Bradford University, U.K.).
CCLRC has granted the above consortium, through Computing for Science Ltd, a license to market the code and related products, with a view to generating income to be dedicated to the upkeep, development and maintenance of the software.
|Much of the functionality of GAMESS-UK runs efficiently on parallel computer platforms, making use of the virtual shared memory model provided by the Global Array toolkit. As well as general summary of the parallelisation of the code, detailed information is available on recent developments on the IBM/SP2 and Cray T3E and on Beowulf Systems.|
Descriptions of a variety of application examples.
Additional and planned features in Version 7 of the code.
How to access the GAMESS-UK Version 7.0 User Manual and Reference Guide .
On-line GAMESS-UK Tutorial and Workshop. Now available in both HTML and PDF format.
GAMESS-UK is the result of the work of many groups, the work of which is acknowledged in the paper pointed to by the official citation. The official citation for the program, is as follows:
GAMESS-UK is a package of ab initio programs. See: "http://www.cfs.dl.ac.uk/gamess-uk/index.shtml", 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, J. Kendrick, "The GAMESS-UK electronic structure package: algorithms, developments and applications",Molecular Physics, Vol. 103, No. 6-8, 719-747.
Additional information on how to cite GAMESS-UK can be found here.
|Modelling Superoxide Dismutases|
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|Diffusion at Grain Boundaries|