✦ LIBER ✦

Faster gradients for semiempirical methods

✍ Scribed by Bliznyuk, Andrey A.; Rendell, Alistair P.

Book ID: 101221366
Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 150 KB
Volume: 20
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19990430)20:6<629::aid-jcc9>3.0.co;2-z

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✦ Synopsis

A new algorithm for the numerical evaluation of gradients in semiempirical methods is described. The method is approximately twice as fast as the schemes currently employed and produces gradients of comparable accuracy. This method has been tested by comparing the results obtained by the new method with those of the previous numerical scheme, and also with those calculated analytically. The results of using the new gradients in geometry optimizations are also presented.

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