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Cargando... A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (International Series of Monographs on Chemistry)por Yukio Yamaguchi
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In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wavefunctions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. Itincludes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wavefunctions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configurationself-consistent-field (MCSCF) wavefunctions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field. No se han encontrado descripciones de biblioteca. |
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Google Books — Cargando... GénerosSistema Decimal Melvil (DDC)541.28Natural sciences and mathematics Chemistry Physical; Theoretical Atomic theoryClasificación de la Biblioteca del CongresoValoraciónPromedio: No hay valoraciones.¿Eres tú?Conviértete en un Autor de LibraryThing. |