Potential energy surfaces from Kohn-Sham potentials

Michael E. Mura, Peter J. Knowles, Christopher A. Reynolds

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Numerical determination of the gradient of the potential energy surface from a given Kohn-Sham potential and density is investigated. The gradient is then integrated numerically in order to obtain energy differences. Satisfactory accuracy (better than 1 kJ mol-1 for a bond dissociation energy) is obtainable using 20-30 integration points.

Original languageEnglish
Pages (from-to)533-538
Number of pages6
JournalChemical Physics Letters
Volume262
Issue number5
DOIs
Publication statusPublished - 22 Nov 1996
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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