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Faster gradients for semiempirical methods
Author(s) -
Bliznyuk Andrey A.,
Rendell Alistair P.
Publication year - 1999
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/(sici)1096-987x(19990430)20:6<629::aid-jcc9>3.0.co;2-z
Subject(s) - computer science , numerical analysis , algorithm , mathematics , mathematical analysis
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. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 629–635, 1999