Application of the saddle-point variational method to self-consistent-field wave functions
| Autor: | John C. Culberson, Joseph M. Leonard, William L. Luken |
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| Rok vydání: | 2009 |
| Předmět: |
Physics
Field (physics) Nuclear Theory Atoms in molecules Self consistent Condensed Matter Physics Atomic and Molecular Physics and Optics Condensed Matter::Materials Science Variational method Computational chemistry Saddle point Quantum mechanics Physics::Atomic and Molecular Clusters Physics::Atomic Physics Physics::Chemical Physics Physical and Theoretical Chemistry Special case Wave function Saddle |
| Zdroj: | International Journal of Quantum Chemistry. 24:401-405 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.560240844 |
| Popis: | The unrestricted Hartree–Fock (UHF) self-consistent-field (SCF) procedure is shown to be a special case of the saddle-point variational method for atoms and molecules containing inner-shell vacancies. |
| Databáze: | OpenAIRE |
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