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Most Cited Journal Articles 2000-Chemistry

 

Following is a CAS database record representing a highly cited journal article.

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CAS subject entries for this document include: Quantum chemistry; Computer program; Electronic structure .

CAPLUS COPYRIGHT 2002 ACS

TITLE:	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.; et al.
CORPORATE SOURCE:	Dep. Chem., Iowa State Univ., Ames, IA, 50011-0311, USA
SOURCE:	J. Comput. Chem. (1993), 14(11), 1347-63 CODEN: JCCHDD; ISSN: 0192-8651
PUBLISHER:	Wiley Publishing
LANGUAGE:	English

ABSTRACT:
A description of the ab initio quantum chem. package GAMESS is presented. Chem. systems contg. atoms through Rn can be treated with wave functions ranging from the simplest closed-shell case up to a general MCSCF case, permitting calcns. 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 calcns. can be run on ordinary workstations as well as dedicated parallel machines.

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