Handbook of Computational Quantum Chemistry

by David B. Cook

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. 1998 edition.

Genres: Science, Computer Science, Chemistry, Physics

Unknown Binding

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.