Effective atomic orbitals for fuzzy atoms

I. Mayer, P. Salvador

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The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance.

Original languageEnglish
Article number234106
JournalJournal of Chemical Physics
Issue number23
Publication statusPublished - Jun 26 2009


ASJC Scopus subject areas

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

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