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

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Title:	A new efficient approach to the direct restricted active space self-consistent field method
Author:	Klene, Michael; Robb, Michael A.; Blancafort San José, Lluís; Frisch, Michael J.
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
Publication date:	2011-03-22
Subject(s):	-Algorismes -Camp autoconsistent, Teoria del -Física nuclear -Algorithms -Nuclear physics -Self-consistent field theory
Rights:	Tots els drets reservats
Document type:	Article
Published by:	American Institute of Physics
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