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

Ítem


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

American Institute of Physics

Autor: Klene, Michael
Robb, Michael A.
Blancafort San José, Lluís
Frisch, Michael J.
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
Accés al document: http://hdl.handle.net/2072/116490
Llenguatge: eng
Editor: American Institute of Physics
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: Recercat

Matèries


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