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A simple extension of the external magnasco-perico localization procedure to the virtual MO-Space

Abstract

The external localization procedure of Magnasco and Perico is extended to the unoccupied molecular orbitals of the Fock-operator. The formal correspondence between bonding orbitals and localized antibonding MOs is demonstrated. Localized occupied and virtual one-electron functions are calculated within a semiempirical INDO-Hamiltonian and are analyzed; the externally localized occupied MOs are compared with energy localized orbitals computed by the Edmiston and Ruedenberg procedure. Various applications of the fully localized (occupied and virtual) MO set are discussed.

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Böhm, M.C. A simple extension of the external magnasco-perico localization procedure to the virtual MO-Space. Theoret. Chim. Acta 59, 609–624 (1981). https://doi.org/10.1007/BF00552854

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Key words

  • External localization procedure
  • Extension of the Magnasco
  • Perico algorithm to the virtual MO-space