An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4

F. W. Averill*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

137 Scopus citations

Abstract

The use of numerical solutions to atomlike single site potentials as a basis for molecular orbital calculations is investigated. The atomic Hamiltonian is modified by addition of a potential well to induce additional discrete levels with the desired spatial characteristics. The discrete variational method is employed, in the Hartree-Fock-Slater model, to compare levels obtained for FeCl4 using multiple-scattering, conventional Slater-orbital, and numerical basis sets. The numerical technique is shown to be an accurate and efficient method for treating general (non-muffin-tin) molecular potentials. The errors in energy levels due to the muffin-tin approximation are calculated.

Original languageEnglish (US)
Pages (from-to)6419-6423
Number of pages5
JournalThe Journal of Chemical Physics
StatePublished - 1973

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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