A new efficient approach to the direct restricted active space self-consistent field method
| Data(s) |
2003
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|---|---|
| Resumo |
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 |
| Formato |
application/pdf |
| Identificador |
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 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1578620 © Journal of Chemical Physics, 2003, vol. 119, núm. 2, p. 713-728 Articles publicats (D-Q) |
| Direitos |
Tots els drets reservats |
| Palavras-Chave | #Algorismes #Camp autoconsistent, Teoria del #Física nuclear #Algorithms #Nuclear physics #Self-consistent field theory |
| Tipo |
info:eu-repo/semantics/article |
