On the perturbation of multiconfiguration wave functions

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The possibility of using a simple formalism for the perturbative correction of multireference wave functions that may have an arbitrary nature is addressed. This formalism is based on the simple zero order Hamiltonian, and it involves neither a preliminary diagonalization nor an averting procedure. Projected determinants serve as basis functions in the N-electron space. The overlap between these determinants is handled analytically.

Original languageEnglish
Pages (from-to)1922-1928
Number of pages7
JournalJournal of Chemical Physics
Issue number4
Publication statusPublished - Jul 22 2003


ASJC Scopus subject areas

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

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