Abstract
It is shown that a consistent application of the p 1/3 approximation of the Hartree-Fock-Slater method requires the use of one specific procedure, the sum method, for the calculation of the energy E 1 s of singlet excited states of closed shell molecules. Further, E 1 s is found to be in reasonable agreement with experiment for a number of molecules, contrary to the energy E 2 s 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.
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Ziegler, T., Rauk, A. & Baerends, E.J. On the calculation of multiplet energies by the hartree-fock-slater method. Theoret. Chim. Acta 43, 261–271 (1977). https://doi.org/10.1007/BF00551551
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DOI: https://doi.org/10.1007/BF00551551