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