Selected excitation for CAS-SDCI calculations
A new selected-configuration interaction method is proposed, based on the use of local orbitals. A corresponding code has been written, which is devoted to CI calculations of rather large systems (about 50-100 carbon-like atoms). Taking advantage of the locality, and then of the fact that interactio...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 3 vom: 01. Feb., Seite 632-43 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Polyenes Transition Elements |