Ítem
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Klene, Michael
Robb, Michael A. Blancafort San José, Lluís Frisch, Michael J. |
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| 2003 | |
| An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole | |
| application/pdf | |
| Klene, M., Robb, M.A., Blancafort, L., i Frisch, M.J. (2003). A new efficient approach to the direct restricted active space self-consistent field method. Journal of Chemical Physics, 119 (2), 713-728. Recuperat 24 març 2011, a http://link.aip.org/link/doi/10.1063/1.1578620 | |
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0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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| http://hdl.handle.net/10256/3276 | |
| eng | |
| American Institute of Physics | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1578620 Articles publicats (D-Q) |
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| © Journal of Chemical Physics, 2003, vol. 119, núm. 2, p. 713-728 | |
| Tots els drets reservats | |
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Algorismes
Camp autoconsistent, Teoria del Física nuclear Algorithms Nuclear physics Self-consistent field theory |
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| A new efficient approach to the direct restricted active space self-consistent field method | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
