✦ LIBER ✦

Geometry optimization using generalized, chemically meaningful constraints

✍ Scribed by Peter H. M. Budzelaar

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 285 KB
Volume: 28
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20740

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✦ Synopsis

Abstract

An external geometry optimizer (BOptimize) is described that can be used together with a number of existing quantum‐chemical codes (Gaussian, Gamess‐UK, Turbomole, ADF, Orca, Priroda, Spartan‐PM3, Mopac) and allows flexible and general constrained optimizations. Some details of the implementation are discussed, and examples are provided of constrained optimizations that would be difficult or impossible to perform with existing optimizers. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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