Grid-based numerical Hartree-Fock solutions of polyatomic molecules

Toru Shiozaki, So Hirata

Research output: Contribution to journalArticlepeer-review

Abstract

Numerical solutions of the Hartree-Fock (HF) equation of polyatomic molecules have been obtained by an extension of the numerical density-functional method of Becke and Dickson. A finite-difference method has been used to solve Poisson’s equation for the Coulomb and exchange potentials and to evaluate the action of the Laplace operator on numerical orbitals expanded on an interlocking multicenter quadrature grid. Basis-set-limit HF results for an atom and diatomic and triatomic molecules are presented with the total energies and the highest occupied orbital energies converged to within 10 5 Hartree without any extrapolation.

Original languageEnglish (US)
Article number040503
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume76
Issue number4
DOIs
StatePublished - Oct 26 2007
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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