Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation

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An explicit formula is derived for calculating the delocalization corrections (tails) to be added to the strictly localized bond orbitals. It was obtained by solving analytically the SCF problem for the interbond interactions in a linearized approximation. The model calculations at the CNDO/2 level show that this simple approach is sufficient to account for the molecular conformations.

Original languageEnglish
Pages (from-to)603-607
Number of pages5
JournalTheoretica chimica acta
Issue number6
Publication statusPublished - Nov 1 1981



  • Delocalization corrections to ∼
  • Localized orbitals
  • Tails of ∼
  • linearized SCF approximation

ASJC Scopus subject areas

  • Chiropractics

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