Handbook of Computational Quantum Chemistry

by David B. Cook

Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.
Written in a straightforward and accessible manner, this Handbook of Computational Quantum Chemistry encompasses such topics as the Hartree-Fock method; matrix SCF equations; the implementation of the closed-shell case; and an introduction to molecular integrals that extends to their implementation. Other topics and subtopics include open shells; population analysis; molecular symmetry and symmetry orbital transformations; linear multi-determinant methods; core potentials; time-dependent perturbations; density functional theory; and implementation of the Kohn-Sham equations. The text concludes with helpful suggestions for additional reading.

Genres: Science, Computer Science, Chemistry, Physics

848 pages, Paperback

First published April 23, 1998

Reviews

[Joseph Thacker · Rating 4 out of 5]

A good book for anyone interested in implementing some quantum chemical theory. Despite being the most pragmatically useful book I have found on this subject (Szabo and Ostlund's book being the clearest, I believe, mathematically/theoretically), it is not without it's flaws. A major one being the use of rat77/ratfor, a language that is relatively unheard of even in the Fortran community. Whilst I understand that this book is somewhat dated, I still cannot understand ratfor's advantages over modular Fortran90 (or later) or C++ in terms of 'book keeping'.

[MkB · Rating 4 out of 5]

This is a pretty up-to-date and reasonably readable guide to computational chemistry. Most books are 25 years behind and/or incomprehensible to anybody who isn't a physical chemist.