Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives
A parallel algorithm for solving the coupled-perturbed MCSCF (CPMCSCF) equations and analytic nuclear second derivatives of CASSCF wave functions is presented. A parallel scheme for evaluating derivative integrals and their subsequent use in constructing other derivative quantities is described. The...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 27(2006), 3 vom: 01. Feb., Seite 352-62 |
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| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |