General atomic and molecular electronic structure system

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

Research output: Contribution to journalArticle

17336 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1347-1363
Number of pages17
JournalJournal of Computational Chemistry
Volume14
Issue number11
DOIs
Publication statusPublished - Nov 1993

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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    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. (1993). General atomic and molecular electronic structure system. Journal of Computational Chemistry, 14(11), 1347-1363. https://doi.org/10.1002/jcc.540141112