Ab initio quantum chemistry has emerged as an important tool inchemical research and is appliced to a wide variety of problems inchemistry and molecular physics. Recent developments ofcomputational methods have enabled previously intractable chemicalproblems to be solved using rigorous quantum–mechanicalmethods.
This is the first comprehensive, up–to–date and technical work tocover all the important aspects of modern molecularelectronic–structure theory. Topics covered in the bookinclude:
∗ Second quantization with spin adaptation
∗ Gaussian basis sets and molecular–integral evaluation
∗ Hartree–Fock theory
∗ Configuration–interaction and multi–configurationalself–consistent theory
∗ Coupled–cluster theory for ground and excited states
∗ Perturbation theory for single– and multi–configurationalstates
∗ Linear–scaling techniques and the fast multipole method
∗ Explicity correlated wave functions
∗ Basis–set convergence and extrapolation
∗ Calibration and benchmarking of computational methods, withapplications to moelcular equilibrium structure, atomizationenergies and reaction enthalpies.
Molecular Electronic–Structure Theory makes extensive use ofnumerical examples, designed to illustrate the strengths andweaknesses of each method treated. In addition, statements aboutthe usefulness and deficiencies of the various methods aresupported by actual examples, not just model calculations. Problemsand exercises are provided at the end of each chapter, completewith hints and solutions.
This book is a must for researchers in the field of quantumchemistry as well as for nonspecialists who wish to acquire athorough understanding of ab initio molecular electronic–structuretheory and its applications to problems in chemistry and physics.It is also highly recommended for the teaching of graduates andadvanced undergraduates.