Faster gradients for semiempirical methods

Andrey A. Bliznyuk, Alistair P. Rendell

Research output: Contribution to journalArticlepeer-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 languageEnglish
Pages (from-to)629-635
Number of pages7
JournalJournal of Computational Chemistry
Volume20
Issue number6
DOIs
Publication statusPublished - 30 Apr 1999
Externally publishedYes

Keywords

  • Gradients computation
  • MOPAC
  • Semiempirical methods

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