Although it has taken a long time, computational chemistry is now recognized as a subdiscipline of chemistry. It has shown its usefulness in applications including drug design, interpretation of spectra, analysis of reaction mechanisms, and biochemical structure-function analysis. At one time, computational chemistry required mainframes, supercomputers, and high performance workstations. The speed and low cost of off-the-shelf personal computers have made these commodity machines suitable platforms for teaching and research in computational chemistry.

This book is intended to be a textbook for capable upper-division undergraduate students, and first-year graduate students in chemistry. These students will have completed a calculus sequence, and a year of undergraduate physical chemistry. The book does not go into the details of how to use a computer’s operating system. Students will normally be capable users of an operating system, and will know how to navigate through directory structures.

The first three chapters develop mathematical tools applied in later chapters. The first chapter is on iterative methods, using examples like the Newton-Raphson method, numerical integration, and the Gaussian distribution in statistics. The second chapter covers matrix algebra rather well, in a short space. The third chapter is on curve fitting using the method of least squares, spanning the fundamentals through multivariate least squares and error analysis.

The next two chapters are on molecular mechanics, including basic theory, force fields, equations of motion, normal modes, and the estimation of thermodynamic functions. The treatment is within the confines of purely classical physics and thermochemistry.

The final five chapters are on quantum chemistry. Chapters 6 and 7 are on Huckel molecular orbital theory. The elements of the linear combination of atomic orbitals for pi electron systems are introduced, and the resulting matrix problem is solved for the eigenvalues and eigenvectors, charge densities, and bond orders. The discussion of Huckel molecular orbital theory concludes with a brief exposition of extended Huckel methods for all valence electron calculations. Chapter 8 is an introduction to self-consistent fields, through an examination of the venerable Pariser-Parr-Pople model, Slater orbitals, the construction of Slater determinants, and configuration interaction. These concepts are used in the discussion of semi-empirical methods in chapter 9. The Hartree-Fock equations as applied by Roothaan and Hall are introduced, and are likewise applicable to ab initio calculations in chapter 10. Gaussian and Gamess are the featured software packages in the last chapter. A bibliography, and an appendix of software sources, completes the book.

This is a short book, and cannot be expected to be a single source on these methods. The reader/student should have other texts, which go into some of the theory more completely, to supplement the discussion, especially with regard to molecular mechanics and quantum chemistry. It is surprising that the bibliography of a third edition has omitted many references to classic works, such as those by Roothaan [1,2] and Hall [3] (even though a discussion of their work formed the basis of a section), Szabo and Ostlund [4], and Roald Hoffmann [5,6,7,8,9,10]. There is also some confusion about the molecular orbital method, and the valence bond method, that is not crucial to the development of the molecular orbital application. It is, however, a flaw.

The emphasis is on the use of some commonly available packages (like TINKER, GAMESS, and MOPAC), which can be obtained by professors and students from various Web sources, and on some commercial packages (like MathCad, TableCurve, PCMODEL, and GAUSSIAN), which can be pretty pricey, even with academic licensing. There are programs in BASIC that accompany the book; they can be downloaded from the Wiley Web site. The use of BASIC (in its QBASIC form) is outdated. The programs should be translated to a modern, free, robust language, like Python, that can be used on any platform.

Despite its flaws, the book includes a wealth of computer projects, exercises (many solved), and problems to challenge any group of sharp, industrious students. Whoever teaches a course using this book will need to adapt programs, projects, and exercises to his or her local situation, but the superb selection of projects and problems reduces the professor’s problems to that of adaptation.