Self-consistent molecular Hartree-Fock-Slater calculations I. The computational procedure

E. J. Baerends*, D. E. Ellis, P. Ros

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3421 Scopus citations


A numerical-variational computational scheme for performing self-consistent molecular MO LCAO calculations in the HFS model is presented. The local exchange approximation is used, but the usual muffin-tin approximation for potentials or densities is avoided. Procedures specifically optimized for treating large systems, such as transition-metal complexes, are developed. Some illustrative results are given for small molecules. We show that one-electron energies can be calculated rapidly and that the charge distribution is also easily obtained. Total energies, and therefore optim- ized molecular geometries, require more computation time.

Original languageEnglish (US)
Pages (from-to)41-51
Number of pages11
JournalChemical Physics
Issue number1
StatePublished - Sep 1973

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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