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

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Título:	A new efficient approach to the direct restricted active space self-consistent field method
Autor/a:	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
Fecha de creación:	22-03-2011
Materia(s):	-Algorismes -Camp autoconsistent, Teoria del -Física nuclear -Algorithms -Nuclear physics -Self-consistent field theory
Derechos:	Tots els drets reservats
Tipo de documento:	Artículo
Editor:	American Institute of Physics
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Lasorne, Benjamin; Sicilia, Fabrizio; Bearpark, Michael J.; Robb, Michael A.; Worth, Graham A.; Blancafort San José, Lluís

Paterson, Martin J.; Bearpark, Michael J.; Robb, Michael A.; Blancafort San José, Lluís

Deumal i Solé, Mercè; Ribas Ariño, Jordi; Robb, Michael A.; Ribas Gispert, Joan; Novoa Vide, Juan J.

Jornet Somoza, Joaquim; Deumal i Solé, Mercè; Borge, Juan; Robb, Michael A.

Deumal i Solé, Mercè; Ribas Ariño, Jordi; Robb, Michael A.; Ribas Gispert, Joan; Novoa Vide, Juan J.

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