Immediate estimation of correlation energy for molecular systems from the partial charges on atoms in the molecule

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16 Citations (Scopus)

Abstract

In the author's previous work (Chem. Phys. Lett. 247 (1995) 101 and Chem. Phys. Lett. 256 (1996) 229) a simple quasi-linear relationship was introduced between the number of electrons, N, participating in any molecular system and the correlation energy: -0.035(N - 1) > Ecorr[hartree] > -0.045(N - 1). This relationship was developed to estimate more accurately correlation energy immediately in ab initio calculations by using the partial charges of atoms in the molecule, easily obtained after Hartree-Fock self-consistent field (HF-SCF) calculations. The method is compared to the well-known B3LYP, MP2, CCSD and G2M methods. Correlation energy estimations for negatively (-1) charged atomic ions are also reported.

Original languageEnglish
Pages (from-to)33-51
Number of pages19
JournalChemical Physics
Volume224
Issue number1
DOIs
Publication statusPublished - Nov 15 1997

ASJC Scopus subject areas

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

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