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9780470633465
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0470633468
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., This book emphasizes the multiconfigurational approach to quantum chemistry with a modern method for advanced studies of complex electron structure problems. Many examples of such applications are discussed and analyzed in order to teach the reader how to perform appropriate calculations, and the application areas covered are photophysics and photochemistry, transition metal chemistry, heavy element chemistry, biochemistry, etc. Chapters address the algebraic approximiation, Hartree-Fock Theory, Electron Correlation, Relativistic Effects, Basis Sets, Multiconfigurational SCF Theory, the Rassi Method, the Multireference method, the CASPT2 and RASPT2 Methods, and Applications in chemical bonding, transition states and transition metal chemistry, heavy element chemistry, and photophysics and photochemistry., This resource emphasizes the multiconfigurational approach to quantum chemistry with a modern method for advanced studies of complex electron structures. Application areas covered include photophysics and photochemistry, transition metal chemistry, heavy element chemistry, biochemistry, and more. Chapters address the algebraic approximiation, Hartree-Fock theory, electron correlation, relativistic effects, basis sets, multiconfigurational SCF theory, the Rassi method, the multireference method, and the CASPT2 and RASPT2 methods. Treating a difficult subject, this unique book is accessible for any student with basic knowledge of quantum mechanics and quantum chemistry.

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