Approximate Spin Extended Hartree-Fock theory
An approximate spin-extended method is developed in which the Occupation Numbers of the Natural Orbitals of Charge are varied but the orbitals themselves are frozen. A number of techniques for obtaining appropriate Natural Orbitals of Charge are presented and these techniques are employed in semi-em...
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| Format: | Others |
| Language: | en |
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Virginia Polytechnic Institute and State University
2017
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| Online Access: | http://hdl.handle.net/10919/76103 |