Roos B.O., Lindh R., Malmqvist P., Veryazov V., Widmark P.-O. Multiconfigurational Quantum Chemistry

John Wiley & Sons, Inc., Hoboken, New Jersey, Canada, 2016. – 230 p. – ISBN10: 0470633468The 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.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
Multiconfigurational Reference Perturbation Theory
CASPT2/CASSCF Applications