A perturbation theory using a local potential from Hartree-Fock orbitals

FR Manby, PJ Knowles*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

4 Citations (Scopus)

Abstract

We invert a weighted average of the Fock equations to compute a local potential, which we use to form a zeroth-order local-exchange Hamiltonian for many-body perturbation theory. Convergence of the perturbation series is investigated for H2O, Be-2 and Ne, and the energies to second and fourth order are consistently closer to FCI than the corresponding Moller-Plesset energies, demonstrating that non-local exchange in the zeroth-order Hamiltonian is not necessary for a convergent perturbation theory. (C) 1998 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)1-7
Number of pages7
JournalChemical Physics Letters
Volume296
Issue number1-2
Publication statusPublished - 30 Oct 1998

Keywords

  • BASIS-SETS
  • DENSITY-FUNCTIONAL THEORY
  • QUADRATURE
  • CORRELATION ENERGIES
  • MOLECULAR CALCULATIONS
  • KOHN-SHAM-POTENTIALS
  • MATRICES
  • ELECTRON-DENSITIES
  • WAVE-FUNCTIONS
  • EXCHANGE-CORRELATION POTENTIALS

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