Recent Advances in Multireference Method

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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 theoretica…

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    Om Recent Advances in Multireference Method

    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.Contents:The Configuration-Driven Approach for Multireference Configuration Interaction Calculations (R J Buenker & S Krebs)Multi-Reference Perturbation Theory (E R Davidson & A A Jarzecki)Response Theories Based on a State-Specific Multireference Coupled Cluster Formalism (S Chattopadhyay et al.)Multireference Coupled Pair Approximation: A State-Universal Approach of a CEPA Type Variant of MRSDCI (K Tanaka et al.)Analytic Energy Gradients for Second-Order Multireference Perturbation Theory (H Nakano et al.)Multiconfigurational Perturbation Theory Applied to Excited States of Organic Compounds (M Merchán et al.)Weak Overlap and Spin Recouping: Applications of the CAS SCF Method (M Dupuis & A Marquez)Readership: Graduates in theoretical chemistry, atomic and molecular physics.Key Features:Provides a fairly complete understanding of most phenomena that we encounter in our daily livesExtends the theories of relativity and quantum mechanics to new applications in nanotechnology, Bose–Einstein condensates, quantum mechanics, and even energy generation and waste disposalExplains how theories of subatomic particles that formed in an Inflationary Big Bang have been verified by satellite mounted observatories peeking into the Earth's remotest corners

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    Detaljer

    Format
    E-Bok
    Filformat
    PDF
    Utgivelsesår
    1999
    Forlag
    World Scientific Publishing Co
    Språk
    Engelsk
    ISBN
    9789812812186
    Sider
    224

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