Second-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems

P. Salvador, I. Mayer

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Abstract

The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones.

Original languageEnglish
Pages (from-to)5882-5889
Number of pages8
JournalJournal of Chemical Physics
Volume120
Issue number13
DOIs
Publication statusPublished - Apr 1 2004

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ASJC Scopus subject areas

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

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