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A new efficient approach to the direct restricted active space self-consistent field method

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

© Journal of Chemical Physics, 2003, vol. 119, núm. 2, p. 713-728

American Institute of Physics

Autor: Klene, Michael
Robb, Michael A.
Blancafort San José, Lluís
Frisch, Michael J.
Data: 2003
Resum: 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
Format: application/pdf
Cita: 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
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/3276
Llenguatge: eng
Editor: American Institute of Physics
Col·lecció: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1578620
Articles publicats (D-Q)
És part de: © Journal of Chemical Physics, 2003, vol. 119, núm. 2, p. 713-728
Drets: Tots els drets reservats
Matèria: Algorismes
Camp autoconsistent, Teoria del
Física nuclear
Algorithms
Nuclear physics
Self-consistent field theory
Títol: A new efficient approach to the direct restricted active space self-consistent field method
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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