Efficient and accurate expansion methods for molecules in local density models

B. Delley*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

431 Scopus citations

Abstract

The effects of truncation of the effective Hamiltonian of local density theory through shape approximations to the molecular charge density are examined. A self-consistent multicenter-multipolar (SCM) representation of the density is introduced, which allows calculation of the Coulomb and exchange-correlation potentials to any desired level of precision. The related question of quality of wave function expansion bases required to reproduce spectra and densities with chemical accuracy is explored. The efficiency and accuracy of the SCM approach are verified by applications to O2 and CO; results are given for the metal cluster compound Ru3(CO) 12.

Original languageEnglish (US)
Pages (from-to)1949-1960
Number of pages12
JournalThe Journal of Chemical Physics
Volume76
Issue number4
DOIs
StatePublished - Jan 1 1982

ASJC Scopus subject areas

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

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