Gradients of the exchange-repulsion energy in the general effective fragment potential method

Hui Li, Mark S. Gordon

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

Formulae for calculating the analytic gradients of the exchange-repulsion energy in the general effective fragment potential (EFP2) method are derived and implemented using a direct differentiation approach. The timings for the exchange repulsion gradient evaluations are approximately three times longer than the energy evaluations, orders of magnitude faster than a previous implementation. Since the direct differentiation approach is not approximate, the gradients can be used with confidence in molecular dynamics and Monte Carlo simulations with the EFP2 method.

Original languageEnglish (US)
Pages (from-to)385-390
Number of pages6
JournalTheoretical Chemistry Accounts
Volume115
Issue number5
DOIs
StatePublished - May 2006
Externally publishedYes

Keywords

  • Effective fragment potential
  • Exchange-repulsion
  • GAMESS
  • Gradient

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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