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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1. Verfasser: | |
Weitere Verfasser: | , , |
Format: | Aufsatz |
Sprache: | English |
Veröffentlicht: |
2006
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Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
Schlagworte: | Journal Article |