Education in Chemistry, July 1999

This book is concerned mostly with the principles underlying the use of computational chemistry, both to calculate and to understand molecular geometries, electronic structure, energertics and properties. The need for such a book is obvious. The extraordinary growth in affordable computing power; coupled with the continuing development of methodologies and algorithms, means that the users of the most widespread general purpose packages are not usually theoreticians in the usual sence.

Jensen has done an excellent job in presenting the essential principles behind the most extensively used methods of computational chemistry, including force field procedures, ab initio techniques and semi-empirical schemes. He also describes many of the latest advantages and provides overview of simulations. I like the style of presentation and consider the relatively self-contained nature of the individual chapters to be an asset.

Some familiarity with basic quantum mechanics is assumed, including various aspects of point group symmetry, and the level of mathematics is such that the book will not be accessible to most undergraduates, at least in the UK. Some sections would be useful for a specialist course in the final year of an MChem degree. The main audience, however, will be graduate students and new researchers.

The book should prove invaluable to new entrants to this triving area of modern chemical research, who need to be able to unravel the 'alphabet soup' of acronyms, and to be familar with the various assumptions and approximations underlying particular approaches. Without this basic understanding. it becomes all too easy to do sophisticated calculations based on methods that are really rather inappropriate for the particular chemical problem. This is an aspect that Jensen adresses particularly well, and this book should also be an essential reference for non-specialists who need to assess the quality of computational results published in the chemical litterature.

D.L.Cooper