Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory

S Ten-no*, FR Manby

*Corresponding author for this work

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

96 Citations (Scopus)

Abstract

It is shown that the convergence of R12-type explicitly correlated electronic structure theories can be improved by rearranging the three-electron integrals before using a resolution of the identity to decompose them into expressions involving only two-electron integrals. The new scheme is illustrated for some test systems within the explicitly correlated second order many-body perturbation theory. (C) 2003 American Institute of Physics.

Original languageEnglish
Pages (from-to)5358-5363
Number of pages6
JournalJournal of Chemical Physics
Volume119
Issue number11
DOIs
Publication statusPublished - 15 Sep 2003

Keywords

  • TRANSCORRELATED METHOD
  • ATOMS
  • ENERGIES
  • TERMS
  • MOLECULAR CALCULATIONS
  • WAVEFUNCTIONS
  • CORRELATION CUSP
  • GAUSSIAN-BASIS SETS
  • WAVE-FUNCTIONS
  • GEMINALS

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