Frozen localized molecular orbitals in electron correlation calculations - Exploiting the Hartree-Fock density matrix

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The Hartree-Fock density matrix is used to generate occupied and virtual molecular orbitals localized on a selected (active) region within a molecule. The orbitals are well suited for high level description of electron correlation in the active site. Orbitals outside the active site are not constructed explicitly, they provide a frozen core for the correlation calculation. Standard correlation methods are straightforward to apply and result local correlation energies. Transforming to locally canonical orbitals facilitates an iteration-free evaluation of local Møller-Plesset(MPn) energies. Selection of active orbitals does not produce dangling bonds since no chemical bonds are cut at the boundary.

Original languageEnglish
Pages (from-to)400-403
Number of pages4
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - Jan 4 2008


ASJC Scopus subject areas

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

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