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Canonical form of the Hartree-Fock orbitals in open-shell systems

โœ Scribed by Plakhutin, Boris N.; Davidson, Ernest R.


Book ID
121439028
Publisher
American Institute of Physics
Year
2014
Tongue
English
Weight
719 KB
Volume
140
Category
Article
ISSN
0021-9606

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๐Ÿ“œ SIMILAR VOLUMES


Orbital energies and Koopmans' theorem i
โœ J.L. Dodds; R. McWeeny ๐Ÿ“‚ Article ๐Ÿ“… 1972 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 455 KB

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 Koopman