Potential energy surfaces from Kohn-Sham potentials

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

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


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
Issue number5
Publication statusPublished - 22 Nov 1996
Externally publishedYes

ASJC Scopus subject areas

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


Dive into the research topics of 'Potential energy surfaces from Kohn-Sham potentials'. Together they form a unique fingerprint.

Cite this