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A generalized restricted open-shell Fock operator

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Abstract

We reexamine the open shell restricted Hartree-Fock theory and develop Fock-like operators that are quite general and easy to implement on a computer. We present a table of ‘vector coupling coefficients’ that define this operator for most of the cases that commonly arise. We compare the form of this operator with that suggested by others, and discuss the orbitals obtained by this procedure with respect to the generalised Brillouin's theorem, and the orbital energies with respect to Koopmans' approximation.

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Authors and Affiliations

  1. Quantum Theory Project, University of Florida, 32611, Gainesville, FL, USA

    W. Daniel Edwards & Michael C. Zerner

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  1. W. Daniel Edwards
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  2. Michael C. Zerner
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Dedicated to Professor J. Koutecký on the occasion of his 65th birthday

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Edwards, W.D., Zerner, M.C. A generalized restricted open-shell Fock operator. Theoret. Chim. Acta 72, 347–361 (1987). https://doi.org/10.1007/BF01192227

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  • DOI: https://doi.org/10.1007/BF01192227

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