A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations
A new multiconfigurational self-consistent field (MCSCF) method based on successive optimizations of Jacobi rotation angles is presented. For given one- and two-particle density matrices and an initial set of corresponding integrals, a technique is developed for the determination of a Jacobi angle f...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 10 vom: 30. Juli, Seite 1250-62 |
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| Format: | Aufsatz |
| Sprache: | English |
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2003
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |