Pair natural orbitals in explicitly correlated second-order moller-plesset theory

David P. Tew*, Christof Haettig

*Corresponding author for this work

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

33 Citations (Scopus)

Abstract

An improved formulation of pair natural orbital (PNO)based explicitly correlated MollerPlesset second-order perturbation theory is presented. Increased efficiency has been achieved by modifying the representation of the strong orthogonality projector used in the evaluation of the F12 intermediates. We demonstrate two simple relationships between the truncation errors arising from PNOs in the virtual space and those arising from the PNOs in the strong orthogonality operators. This permits robust error control through a single parameter.

Original languageEnglish
Pages (from-to)224-229
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume113
Issue number3
DOIs
Publication statusPublished - 3 Feb 2013

Keywords

  • explicit correlation
  • localization
  • pair natural orbitals
  • GAUSSIAN-BASIS SETS
  • WAVE-FUNCTIONS
  • MOLECULAR CALCULATIONS
  • ELECTRON CORRELATION
  • PERTURBATION-THEORY
  • PNO-CI
  • ENERGIES
  • SYSTEMS
  • APPROXIMATION
  • RESOLUTION

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