General atomic and molecular electronic structure system

Schmidt, Michael W., Baldridge, Kim K., Boatz, Jerry A., Elbert, Steven T., Gordon, Mark S., Jensen, Jan H., Koseki, Shiro, Matsunaga, Nikita, Nguyen, Kiet A., Su, Shujun, Windus, Theresa L., Dupuis, Michel, Montgomery, John A.·1993·Journal of Computational Chemistry

DOI 10.1002/jcc.540141112

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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.

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Authors: Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., Windus, T. L., Dupuis, M., & Montgomery, J. A.
Venue: Journal of Computational Chemistry
Publisher: Wiley
Published: 1993-11
Volume: 14
Issue: 11
Pages: 1347-1363
ISSN: 0192-8651 (ISSN-L)
1096-987X
DOI: 10.1002/jcc.540141112
OpenAlex: W2022950330
Cited by: 20,204
References: 0
FWCI: 78.55
Type: journal article
Language: en
Open access: closed

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General atomic and molecular electronic structure system

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