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A new efficient approach to the direct restricted active space self-consistent field method
Klene, Michael; Robb, Michael A.; Blancafort San José, Lluís; Frisch, Michael J.
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
22-03-2011
Algorismes
Camp autoconsistent, Teoria del
Física nuclear
Algorithms
Nuclear physics
Self-consistent field theory
Tots els drets reservats
Artículo
American Institute of Physics
         

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