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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

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## 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.