Faster gradients for semiempirical methods

Andrey A. Bliznyuk; Alistair P. Rendell

doi:10.1002/(SICI)1096-987X(19990430)20:6<629::AID-JCC9>3.0.CO;2-Z

Faster gradients for semiempirical methods

Andrey A. Bliznyuk^*, Alistair P. Rendell

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	629-635
Number of pages	7
Journal	Journal of Computational Chemistry
Volume	20
Issue number	6
DOIs	https://doi.org/10.1002/(SICI)1096-987X(19990430)20:6<629::AID-JCC9>3.0.CO;2-Z
Publication status	Published - 30 Apr 1999

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10.1002/(SICI)1096-987X(19990430)20:6<629::AID-JCC9>3.0.CO;2-Z

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AB - 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.

KW - Gradients computation

KW - MOPAC

KW - Semiempirical methods

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JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

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Faster gradients for semiempirical methods

Abstract

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