Molecular Electronic Structure Theory

This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory.

Molecular Electronic Structure Theory

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 * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

More Books:

Molecular Electronic-Structure Theory
Language: en
Pages: 944
Authors: Trygve Helgaker, Poul Jorgensen, Jeppe Olsen
Categories: Science
Type: BOOK - Published: 2014-08-11 - Publisher: John Wiley & Sons

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,
Quantum Chemistry
Language: en
Pages: 176
Authors: Henry F. Schaefer III
Categories: Science
Type: BOOK - Published: 2012-11-14 - Publisher: Courier Corporation

For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.
Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory
Language: en
Pages: 312
Authors: Henry F. Schaefer III
Categories: Science
Type: BOOK - Published: 2013-11-19 - Publisher: Academic Press

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion
Molecular Electronic-structure Theory
Language: en
Pages:
Authors: Trygve Helgaker
Categories: Science
Type: BOOK - Published: 2004 - Publisher:

Books about Molecular Electronic-structure Theory
Molecular Approaches to Materials Chemistry
Language: en
Pages: 209
Authors: Thom H. Dunning
Categories: Chemical engineering
Type: BOOK - Published: 1994 - Publisher: Jai Press

The volumes in this series provide a collection of articles written by some of the top theorists in the field and should be of interest to chemists interested in fundamental molecular processes.