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Reviews 1
Choice Review
Many questions of both pedagogical and research interest in chemistry require numerical solutions. Few sources are available to the neophyte who wishes to learn to use a computer to approach these problems. This book attempts to meet this need, but falls short. Interesting, well-chosen examples are presented, and the numerical methods employed have only the strictly necessary details of numerical analysis. However, the sample programs are too simplistic to be of practical use. For example, none automatically converge on an answer, which should be illustrated. Others scroll results off the screen too quickly to read. Some example programs require a FORTRAN compiler, and others need third-party programs. The examples are of little value without these. The accompanying disk provides source code and answers to exercises, although the directories are not given correctly in the documentation. Some of the answers do not correspond to the text exercises. There are some obviously typographical errors in the text; other errors are possibly from printing or editing, but still hinder comprehension. Potentially useful in a classroom or lab environment, the book could not stand alone as a library resource. Upper-division undergraduate; graduate. M. D. Marshall; Amherst College
Table of Contents
Iterative Methods |
Numerical Integration |
Matrices |
Linear Nonhomogenous Simultaneous Equations |
Curve Fitting |
Multivariate Least Squares Analysis |
Molecular Orbital Calculations: Eigenvalue |
Molecular Orbital Calculations: Elgenvectors |
Self-Consistent Field Theory |
Molecular Mechanics |
Elements of Computer Graphics |
Molecular Quantum Mechanics: The Ab Initio Method |
Advanced Semiempirical Molecular Orbital Theory: MNDO, AM1 and PM3 |