Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.
This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include:
* Second quantization with spin adaptation
* Gaussian basis sets and molecular-integral evaluation
* Hartree-Fock theory
* Configuration-interaction and multi-configurational self-consistent theory
* Coupled-cluster theory for ground and excited states
* Perturbation theory for single- and multi-configurational states
* Linear-scaling techniques and the fast multipole method
* Explicity correlated wave functions
* Basi
