New correlation factors for explicitly correlated electronic wave functions

DP Tew*, W Klopper

*Corresponding author for this work

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

214 Citations (Scopus)

Abstract

We have investigated the correlation factors exp(-zeta r(12)), r(12) exp(-zeta r(12)), erfc(zeta r(12)), and r(12) erfc(zeta r(12)) in place of the linear-r(12) term for use in explicitly correlated electronic-structure methods. The accuracy obtained with all of these correlation factors is significantly greater than that obtained with the plain correlation factor r(12). Polarization functions that are more diffuse than those of standard basis sets give even better results. The correlation factor exp(-zeta r(12)) is very close to the optimum correlation factor for helium and outperforms the others. (c) 2005 American Institute of Physics.

Original languageEnglish
Article number074101
Number of pages13
JournalJournal of Chemical Physics
Volume123
Issue number7
DOIs
Publication statusPublished - 15 Aug 2005

Keywords

  • BASIS-SET CONVERGENCE
  • GAUSSIAN-BASIS SETS
  • PERTURBATION-THEORY
  • CORRELATION-ENERGY
  • MOLECULAR CALCULATIONS
  • ATOMIZATION ENERGIES
  • INTEGRALS
  • ACCURACY
  • EXTRAPOLATION
  • WAVEFUNCTIONS

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