Molecular Electronic-Structure Theory van Trygve Helgaker, Poul Jorgensen and Jeppe Olsen is an English-language textbook intended for professionals in chemistry. It covers the theory and applications of molecular electronic structure with an emphasis on advanced computational methods.
This reference work provides a comprehensive overview of modern electronic-structure theory and computational methods in quantum chemistry. The book discusses, among other things:
- Second quantization with spin adaptation
- Gaussian basis functions and molecular integral evaluation
- Hartree-Fock theory
- Configuration interaction and multiconfigurational methods
- Coupled-cluster theory for ground and excited states
- Perturbation theory for single- and multiconfigurational states
- Linear scaling techniques and the fast multipole method
- Explicitly correlated wave functions
- Basis set convergence and extrapolation
- Calibration and benchmarking of computational methods
Each chapter contains numerical examples and exercises with hints and solutions. As a result, the applications of molecular electronic-structure theory and computational methods are clearly explained and directly usable for research and study.