The Hartree-Fock energy expression for open-shell alternant systems in the ppp model is expressed in terms of generalized Eulerian angles as independent variables. Various hf electronic distributions for one molecular geometry can be easily obtained by the direct minimization method.

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Volume6, IssueS6

Supplement: Proceedings of the International Symposium on Atomic, Molecular and Solid‐State Theory and Quantum Biology

17/22 January 1972

Pages 171-179

Direct minimization of the hartree-fock energy for alternant open shell molecules in the PPP model

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Direct minimization of the hartree-fock energy for alternant open shell molecules in the PPP model

Abstract

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