General atomic and molecular electronic structure system

Michael W. Schmidt; Kim K. Baldridge; Jerry A. Boatz; Stephen T. Elbert; Mark S. Gordon; Jan H. Jensen; Shiro Koseki; Nikita Matsunaga · Journal of Computational Chemistry · 1993

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Author / responsible party

Michael W. Schmidt; Kim K. Baldridge; Jerry A. Boatz; Stephen T. Elbert; Mark S. Gordon; Jan H. Jensen; Shiro Koseki; Nikita Matsunaga

Publisher

Journal of Computational Chemistry

Year

1993

Language

English

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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.

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APA 7

Schmidt, M. W, Baldridge, K. K, Boatz, J. A, Elbert, S. T, Gordon, M. S, Jensen, J. H, Koseki, S, & Matsunaga, N. (1993). General atomic and molecular electronic structure system. https://doi.org/10.1002/jcc.540141112

MLA

Schmidt, Michael W, et al. "General atomic and molecular electronic structure system." 1993. https://doi.org/10.1002/jcc.540141112.

Chicago

Schmidt, Michael W, Kim K. Baldridge, Jerry A. Boatz, Stephen T. Elbert, Mark S. Gordon, Jan H. Jensen, Shiro Koseki, and Nikita Matsunaga. 1993. "General atomic and molecular electronic structure system.". https://doi.org/10.1002/jcc.540141112.

Harvard

Schmidt, M. W. et al. 1993, General atomic and molecular electronic structure system, Journal of Computational Chemistry, available at: https://doi.org/10.1002/jcc.540141112 [Accessed 7 Aug. 2026].

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Title: General atomic and molecular electronic structure system

Author / contributors: Michael W. Schmidt; Kim K. Baldridge; Jerry A. Boatz; Stephen T. Elbert; Mark S. Gordon; Jan H. Jensen; Shiro Koseki; Nikita Matsunaga

Publisher: Journal of Computational Chemistry

Publication year: 1993

Language: English

Subjects

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Computer science; Ab initio; Electronic structure; Workstation; Sophistication; Wave function; Computational chemistry; Computational science; Chemistry; Atomic physics; Physics; Operating system