Multiconfigurational Quantum Chemistry

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.

Nyckelord: Multiconfigurational Quantum Chemistry, Bjorn Roos, Roland Lindh, Per Âke Malmqvist, Valera Veryazov, Per-Olof Widmark, chemical reactions in ground and excited states, transition metal, DFT, wavefunction-based methods, computational quantum chemistry, Theoretical Physics, Computational Chemistry & Molecular Modeling, Theoretical Physics, Computational Chemistry & Molecular Modeling