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General atomic and molecular electronic structure system
Author(s) -
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 Shujun,
Windus Theresa L.,
Dupuis Michel,
Montgomery John A.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540141112
Subject(s) - computer science , ab initio , electronic structure , workstation , sophistication , wave function , computational chemistry , computational science , chemistry , atomic physics , physics , social science , sociology , operating system , organic chemistry
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.