Extremely localized nonorthogonal orbitals by the pairing theorem

T. Zoboki, I. Mayer

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Using the concepts of Löwdin pairing theorem, a method is developed to calculate extremely localized, but nonorthogonal, sets of molecular orbitals and their strictly localized counterparts. The method is very suitable to study to what extent a given model of bonding in a given molecule can be considered adequate from the point of view of the actual LCAO-MO (Hartree Fock or DFT) wave function and is expected to be useful for doing local approximations of electron correlation. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010.

Original languageEnglish
Pages (from-to)689-695
Number of pages7
JournalJournal of Computational Chemistry
Volume32
Issue number4
DOIs
Publication statusPublished - Mar 1 2011

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Keywords

  • LMO
  • Löwdin's pairing theorem
  • Pairing theorem
  • extremely localized orbitals
  • localized orbitals
  • nonorthogonal localized orbitals

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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