Orbital energies in open shell systems
✍ Scribed by Sauer, J.; Jung, Ch.; Jaffé, H. H.; Singerman, J.
- Book ID
- 111950598
- Publisher
- American Institute of Physics
- Year
- 1978
- Tongue
- English
- Weight
- 365 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.436380
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📜 SIMILAR VOLUMES
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
## Abstract A single‐determinant open‐shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations.