Advanced Quantum Chemistry II

Advanced Quantum Chemistry II introduces the reader to explicitly correlated ab initio methods and the rationale behind Kutzelnigg-type explicitly correlated wave functions. The focus of this volume is on closed-shell explicitly correlated Moller Plesset theory (MP2-F12). The reader is guided through detailed derivations of the MP2-F12 Hylleraas functional, the MP2-F12 basic matrix elements and their different evaluation depending on the chosen approximation. The strong orthogonality projector and its effect is discussed in a generally understandable way. The numerous approximations of MP2-F12 theory are described and the reader will be enabled to receive an impression of the quality and the time necessary for computing. The user of explicitly correlated quantum programs will be able to find the best solution for his individual research project and its specific requirements. After reading, the reader will be prepared to apply in an adept way explicitly correlated methods which have just become the new workhorses of accurate quantum chemistry.
Advanced Quantum Chemistry II is part of an entire series of textbooks. The first volume dealt mainly with conventional closed-shell Moller Plesset perturbation theory. For the best understanding, reading of Advanced Quantum Chemisty I can be recommended.