Electronic structure system

GAMESS stands for general atomic and molecular electronic structure system (we reviewed a version dated Dec. 2, 1998). It is an ah initio and semiempirical program, and has seen the most widespread use for ah initio calculations. The ASCII input hie format is usable but somewhat more lengthy than some other programs. The fact that GAMESS is a free, high-quality software makes it a favorite of many academic researchers. 

Not all iterative semi-empirical or ab initio calculations converge for all cases. For SCF calculations of electronic structure, systems with a small energy gap between the highest occupied orbital and the lowest unoccupied orbital may not converge or may converge slowly. (They are generally poorly described by the Hartree-Fock method.)... 

GAMESS general atomic and molecular electronic structure system... 

M. W. Schmidt et al., Gamess General atomic and molecular electronic structure system (2006), see http //www.msg.ameslab.gov/GAMESS/GAMESS.html and / Comput. Chem. 14, 1347 (1993). 

Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JJ, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) General atomic and molecular electronic-structure system. J Computational Chem 14 1347-1363... 

GAMESS (General Atomic and Molecular Electronic Structure System) http //www.msg.ameslab.gov/GAMESS/... 

Dupuis, M., Farazdel A., Karma S.P. and Maluendes S.A., HONDO a general atomic and molecular electronic structure system, in MOTECC-90, E. Clementi, Editor. 1990, ESCOM Leiden, p. 277-342. 

All of the calculations were done with GAMESS (Generalized Atomic and Molecular Electronic Structure Systems) except for the TiCU calculations with f-type polarization functions which were done with QUEST (QUantum Electronic STructure). These programs were run on a CRAY X-MP at CRAY Research in Mendota Heights, an FPS-264 at the Cornell National Supercomputer Facility, an IBM 3090/200 at Texas A M University, and the Department of Chemistry s VAX 11/780 andFPS-164. 

General Atomic and Molecular Electronic Structure System. Ab initio calculations with analytic energies and first derivatives and numerical second derivatives for effective core potential calculations. Parallel execution on UNIX workstations. VAX, IBM, Cray, HP, and UNIX workstations. 

Another attempt to formalize the distribution of software for atomic and molecular physics is the journal Computer Physics Communications K. V. Roberts, Comput. Phys. Commun., 1969, 1, 1 which published both scientific papers and computer programs. In spite of the continued success of this journal, it has nevertheless has to be observed that few complete quantum chemical packages have been published via this mechanism, although there are exceptions. For example, the HONDO code, The general atomic and molecular electronic structure system HONDO version 7.0 was published in Computer Physics Communications in 1989. ... 

GAMEss-General Atomic and Molecular Electron Structure System... 

There are a number of packages of ab initio and semi-empirical quantum chemistry programs which can be downloaded to personal computers. A very versatile software suite called GAMESS (General Atomic and Molecular Electronic Structure System) can be downloaded without cost from http //WWW.msg.ameslab.gov/GAMESS/GAMESS.html... 

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