On the evaluation of the correlation energy and the total non-relativistic born-oppenheimer energy for the water molecule

O. V. Gritsenko, S. V. Danilova, N. U. Zhanpeisov, V. G. Malkin, G. M. Zhidomirov

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

The results of density-functional correlation energy Ec calculations for the first- and second-row atoms and hydrides are presented. For the water molecule various theoretical and empirical estimates of Ec and of the total non-relativistic energy are compared.

Original languageEnglish
Pages (from-to)423-427
Number of pages5
JournalChemical Physics Letters
Volume134
Issue number5
DOIs
Publication statusPublished - 1987 Mar 13
Externally publishedYes

ASJC Scopus subject areas

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

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