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

• 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

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 2obtained 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.

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http://sci-hub.tw/https://link.springer.com/article/10.1007/BF00551551