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Most Cited Journal Articles 2005-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 2006 ACS on STN

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:	Journal of Computational Chemistry (1993), 14(11), 1347-63 CODEN: JCCHDD; ISSN: 0192-8651
PUBLISHER:
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.