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Per-Åke Malmqvist

Senior lecturer

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Multiconfigurational Quantum Chemistry

Author

  • Björn O. Roos
  • Roland Lindh
  • Perske Malmqvist
  • Valera Veryazov
  • Per Olof Widmark

Summary, in English

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.

Department/s

  • Computational Chemistry
  • Chemical Physics

Publishing year

2016-08-15

Language

English

Document type

Book

Publisher

Wiley-Blackwell

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISBN: 9780470633465
  • ISBN: 9781119126171