Abstract

Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speecup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines. © John Wiley & Sons, Inc.

Keywords

Computer scienceAb initioElectronic structureWorkstationSophisticationWave functionComputational chemistryComputational scienceChemistryAtomic physicsPhysics

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Publication Info

Year
1993
Type
article
Volume
14
Issue
11
Pages
1347-1363
Citations
20024
Access
Closed

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Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. (1993). General atomic and molecular electronic structure system. Journal of Computational Chemistry , 14 (11) , 1347-1363. https://doi.org/10.1002/jcc.540141112

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DOI
10.1002/jcc.540141112