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求助文献一篇 链接如下： http://www3.interscience.wiley.c ... ETRY=1&SRETRY=0 General atomic and molecular electronic structure system Michael W. Schmidt 1, Kim K. Baldridge 1, Jerry A. Boatz 1, Steven T. Elbert 1, Mark S. Gordon 1 *, Jan H. Jensen 1, Shiro Koseki 1, Nikita Matsunaga 1, Kiet A. Nguyen 1, Shujun Su 1, Theresa L. Windus 1, Michel Dupuis 2, John A. Montgomery Jr 3 1Department of Chemistry, Iowa State University, Ames, Iowa 50011-0311 2IBM Corporation, Dept. MLMA/428, Neighborhood Road, Kingston, New York 12401 3United Technologies Research Center, East Hartford, Connecticut 06108 *Correspondence to Mark S. Gordon, Department of Chemistry, Iowa State University, Ames, Iowa 50011-0311 OLAC PL/RKFE, 9 Antares Road, Building 8451, Edwards AFB, CA 93523-5000. Department of Education, Mie University, 1515 Kamihamacho, Tsu 514, Japan. 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. -------------------------------------------------------------------------------- Received: 15 December 1992; Accepted: 28 May 1993 Digital Object Identifier (DOI) |
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