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Multiconfigurational quantum chemistry / Prof. Bjorn Olof Roos, Roland Lindh, Per Åke Malmqvist, Valera Veryazov and Per-Olof Widmark.

By: Contributor(s): Material type: TextPublisher: Hoboken, New Jersey : Wiley, 2016Description: 1 online resourceContent type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9781119126171
  • 1119126177
  • 9781119277873
  • 1119277876
  • 9781119277880
  • 1119277884
  • 0470633468
  • 9780470633465
Subject(s): Genre/Form: DDC classification:
  • 541/.28 23
Online resources:
Contents:
Mathematical background -- Molecular orbital theory -- Hartree-Fock theory -- Relativistic effects -- Basis sets -- Second quantization and multiconfigurational wave functions -- Electron correlation -- Multiconfigurational SCF theory -- The RAS State-Interaction method -- The multireference CI method -- Multi-configurational reference perturbation theory -- CASPT2/CASSCF applications.
Summary: The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
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Includes bibliographical references and index.

Mathematical background -- Molecular orbital theory -- Hartree-Fock theory -- Relativistic effects -- Basis sets -- Second quantization and multiconfigurational wave functions -- Electron correlation -- Multiconfigurational SCF theory -- The RAS State-Interaction method -- The multireference CI method -- Multi-configurational reference perturbation theory -- CASPT2/CASSCF applications.

Print version record and CIP data provided by publisher.

The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.

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