New development in RECEP (rapid estimation of correlation energy from partial charges) method

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18 Citations (Scopus)

Abstract

We analyze the feasibility of extremely rapid estimation of correlation energy from the HF-SCF charge distribution in closed-shell molecules. In Kristyan's previous work [Chem. Phys. 224 (1997) 33-51] a simple linear relationship using atomic correlations was developed in order to calculate correlation energy of molecules. This method has been further refined in this Letter. The proposed method is analyzed for 18 molecules and ions and the new results are compared to the B3LYP, CCSD and G2 results.

Original languageEnglish
Pages (from-to)469-478
Number of pages10
JournalChemical Physics Letters
Volume307
Issue number5-6
DOIs
Publication statusPublished - Jul 9 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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