Local explicitly correlated second-order Moller-Plesset perturbation theory with pair natural orbitals

David P Tew, B Helmich, C Hattig

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

70 Citations (Scopus)

Abstract

We explore using a pair natural orbital analysis of approximate first-order pair functions as means to truncate the space of both virtual and complementary auxiliary orbitals in the context of explicitly correlated F12 methods using localised occupied orbitals. We demonstrate that this offers an attractive procedure and that only 10-40 virtual orbitals per significant pair are required to obtain second-order valence correlation energies to within 1-2% of the basis set limit. Moreover, for this level of virtual truncation, only 10-40 complementary auxiliary orbitals per pair are required for an accurate resolution of the identity in the computation of the three-and four-electron integrals that arise in explicitly correlated methods. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3624370]

Translated title of the contributionLocal explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals
Original languageEnglish
Article number074107
Pages (from-to)074107 - 074111
Number of pages11
JournalJournal of Chemical Physics
Volume135
Issue number7
DOIs
Publication statusPublished - 21 Aug 2011

Keywords

  • perturbation theory
  • PNO calculations
  • COUPLED-CLUSTER METHODS
  • ZETA BASIS-SETS
  • ELECTRONIC-STRUCTURE THEORY
  • AUXILIARY BASIS-SETS
  • CORRELATION ENERGIES
  • WAVE-FUNCTIONS
  • PNO-CI
  • TERMS
  • IMPLEMENTATION
  • APPROXIMATION

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