General atomic and molecular electronic structure system
Michael W. SchmidtDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Kim K. BaldridgeDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Jerry A. BoatzDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Stephen T. ElbertDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Mark S. GordonDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Jan H. JensenDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Shiro KosekiDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Nikita MatsunagaDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Kiet A. NguyenDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Shujun SuDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Theresa L. WindusDepartment of Chemistry, Iowa State University, Ames, Iowa 50011-0311Michel DupuisIBM Corporation, Dept. MLMA/428, Neighborhood Road, Kingston, New York 12401John A. MontgomeryUnited Technologies Research Center, East Hartford, Connecticut 06108
1993en
ABI
Аннотация
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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