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Orbital energies and Koopmans' theorem in open-shell Hartree-Fock theory

✍ Scribed by J.L. Dodds; R. McWeeny

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
455 KB
Volume
13
Category
Article
ISSN
0009-2614

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✦ Synopsis

In (restricted) open-shell Hartree-Fock theory, the ebenvalues of the effective hamiltonian do not have the &al significance as negative jonization potentials (Koopmans' theorem). By defii orbital energies in terms of certain en-. ergyexpectation values, it is possible to obtain analogues of Koopmans' theorem, and to discuss the energetics of

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