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, Shyjun Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery

Research output: Contribution to journalArticle

16342 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 speedup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines.

Original languageEnglish
Pages (from-to)1347-1363
Number of pages17
JournalJournal of Computational Chemistry
Volume14
Issue number11
Publication statusPublished - Nov 1 1993

Fingerprint

Molecular electronics
Electronic Structure
Molecular structure
Electronic structure
Quantum Chemistry
Quantum chemistry
Radon
Parallel Machines
Wave functions
Parallelization
Wave Function
Shell
Speedup
Closed
Atoms
Necessary
Strategy

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., ... Montgomery, J. A. (1993). General atomic and molecular electronic structure system. Journal of Computational Chemistry, 14(11), 1347-1363.

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, Shyjun; Windus, Theresa L.; Dupuis, Michel; Montgomery, John A.

In: Journal of Computational Chemistry, Vol. 14, No. 11, 01.11.1993, p. 1347-1363.

Research output: Contribution to journalArticle

Schmidt, MW, Baldridge, KK, Boatz, JA, Elbert, ST, Gordon, MS, Jensen, JH, Koseki, S, Matsunaga, N, Nguyen, KA, Su, S, Windus, TL, Dupuis, M & Montgomery, JA 1993, 'General atomic and molecular electronic structure system', Journal of Computational Chemistry, vol. 14, no. 11, pp. 1347-1363.
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH et al. General atomic and molecular electronic structure system. Journal of Computational Chemistry. 1993 Nov 1;14(11):1347-1363.
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, Shyjun ; Windus, Theresa L. ; Dupuis, Michel ; Montgomery, John A. / General atomic and molecular electronic structure system. In: Journal of Computational Chemistry. 1993 ; Vol. 14, No. 11. pp. 1347-1363.
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