Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: Further considerations

Research output: Contribution to journalArticle

Abstract

The generalized Hylleraas functional necessary for calculating BSSE-free intermolecular interactions is presented for the case when exclusion of BSSE results in non-Hermitian operators and the intra- and intermolecular interactions are treated in different orders of perturbations.

Original languageEnglish
Pages (from-to)207-212
Number of pages6
JournalJournal of Mathematical Chemistry
Volume28
Issue number1-3
DOIs
Publication statusPublished - Dec 2000

Keywords

  • Hylleraas functional
  • basis set superposition error
  • perturbation theory

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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