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Theoretica chimica acta

, Volume 43, Issue 3, pp 261–271 | Cite as

On the calculation of multiplet energies by the hartree-fock-slater method

  • Tom Ziegler
  • Arvi Rauk
  • Evert J. Baerends
Original Investigations

Abstract

It is shown that a consistent application of the p1/3 approximation of the Hartree-Fock-Slater method requires the use of one specific procedure, the sum method, for the calculation of the energy E s 1 of singlet excited states of closed shell molecules. Further, E s 1 is found to be in reasonable agreement with experiment for a number of molecules, contrary to the energy E s 2 obtained according to another method discussed in the literature. The calculation of other multiplet splittings than singlet-triplet in the Hartree-Fock-Slater method is also considered.

Key words

Multiplet energies Calculation by the Hartree-Fock-Slater method 

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Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Tom Ziegler
    • 1
  • Arvi Rauk
    • 1
  • Evert J. Baerends
    • 2
  1. 1.Department of ChemistryUniversity of CalgaryCalgaryCanada
  2. 2.Scheikundig Laboratorium Der Vrije UniversiteitAmsterdamThe Netherlands

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