DUGi: Item | DUGiDocs - A new efficient approach to the direct restricted active space self-consistent field method

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Author:	Klene, Michael Robb, Michael A. Blancafort San José, Lluís Frisch, Michael J.
Date:	2003
Abstract:	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
Citation:	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)
Document access:	http://hdl.handle.net/10256/3276
Language:	eng
Publisher:	American Institute of Physics
Collection:	Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1578620 Articles publicats (D-Q)
Is part of:	© Journal of Chemical Physics, 2003, vol. 119, núm. 2, p. 713-728
Rights:	Tots els drets reservats
Subject:	Algorismes Camp autoconsistent, Teoria del Física nuclear Algorithms Nuclear physics Self-consistent field theory
Title:	A new efficient approach to the direct restricted active space self-consistent field method
Type:	info:eu-repo/semantics/article
Repository:	DUGiDocs