Handbook of Computational Quantum Chemistry

by David B. Cook

Quantum chemistry forms the basis of molecular modelling , 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 up-to-date and comprehensive text provides an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Written in a
straightforward and accessible manner, Computational Quantum Chemistry provides a current account of a subject that has expanded enormously over the past decade.

Genres: Science, Computer Science, Chemistry, Physics

768 pages, Hardcover

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.