Recent Advances in Multireference Methods (Recent Advances in Computational Chemistry , Vol 4)

ISBN 10: 9810237774 / ISBN 13: 9789810237776

Editore: World Scientific Publishing Company, Incorporated, 1999

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Dati bibliografici

• Titolo: Recent Advances in Multireference Methods (Recent Advances in Computational Chemistry , Vol 4)
• Editore: World Scientific Publishing Company, Incorporated
• Data di pubblicazione: 1999
• Lingua: Inglese
• ISBN 10: 9810237774
• ISBN 13: 9789810237776
• Rilegatura: Rilegato
• Condizione: New

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Riassunto

Recently, accurate ab initio quantum computational chemistry has evolved dramatically. In particular, the development of multireference-based approaches has opened up a whole new area and has also had a profound impact on the potential of theoretical chemistry.The multiconfigurational SCF (MCSCF)/CASSCF method is an attempt to generalize the Hartree-Fock (HF) model and to treat real chemical processes, where nondynamic correlation is important, while keeping the conceptual simplicity of the HF model as much as possible. Although MCSCF/CASSCF itself does not include dynamic correlations, it provides a good starting point for such studies. There are three approaches to handling dynamic correlations. Beginning with the MSSCF/CASSCF wave function, they are the variational (MRCI), perturbational (MRPT) and cluster expansion (MRCC) approaches.This important book presents the most recent and important developments in multireference-based approaches and their applications. Its main purpose is to highlight essential aspects of the frontiers of multireference theory and provide readers with the fundamental knowledge necessary for further development.