A Local Complete Active Space Second-Order Perturbation Theory Method
Filipe Micu Menezes
Broschiertes Buch

A Local Complete Active Space Second-Order Perturbation Theory Method

Theory and Implementation

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In theoretical chemistry, local methods aim at reducing the computational costs of electron correlation methods with the minimal loss in accuracy possible. Of particular relevance is the work of Pulay with Projected Atomic Orbitals, of Werner and Schütz in the development of the first linear scaling electron correlation methods, and of Neese with Pair Natural Orbitals. Although local methods were widely used to reduce the computational costs of single-reference methods, local variants of multireference methods were barely explored. The latter are computationally more demanding than the former...