Simple relationship between total molecular correlation energies and LMO sizes

M. R. Peterson, R. A. Poirier, R. Daudel, I. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

As an alternative to the density functional approach to estimating total molecular correlation energies, the equation Ecorr=−0.06593 ∑ i=1M R i−0.3916, where Ri=〈r2〉 i½ and i runs over the localized molecular orbitals was fitted to 25 STO‐3G data points with a root‐mean‐square error of 0.025 hartree. Other more general equations were tried but no significant improvement was observed in the fit.

Original languageEnglish
Pages (from-to)25-31
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume19
Issue number1
DOIs
Publication statusPublished - 1981

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Molecular orbitals
molecular orbitals
estimating
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Simple relationship between total molecular correlation energies and LMO sizes. / Peterson, M. R.; Poirier, R. A.; Daudel, R.; Csizmadia, I.

In: International Journal of Quantum Chemistry, Vol. 19, No. 1, 1981, p. 25-31.

Research output: Contribution to journalArticle

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