Although published 40 years ago, this book is worth perusing because it provides
an indication of the situation at the dawn of ab initio calculations, when quite
approximate semiempirical methods (CNDO and INDO) were important, and it is
one legacy of John Pople, who went on to help make ab initio calculations practical
for much of the chemical community.
9.2.1.11 R
Molecular Mechanics Across Chemistry, A. K. Rappe ́and C. J. Casewit, University
Science Books, Sausalito, CA, 1997.
Detailed presentation of the applications of MM, particularly in biochemistry
and drug design.
9.2.1.12 S
The Encyclopedia of Computational Chemistry, 5 volumes, P. von R. Schleyer,
Editor in chief, Wiley, New York, 1998.
No doubt authoritative, but pricey (ca. $6000), and large paper-based encyclo-
pedias have limited useful lifetimes.
Modern Quantum Chemistry. Introduction to Advanced Electronic Structure
Theory, A. Szabo and N. S. Ostlund, Macmillan Publishing, New York, 1982.
Revised edition McGraw-Hill, 1989, Dover paperback 1996.
A detailed, very advanced introduction to basic Hartree–Fock, CI and MP
theory. Well-known as a rigorous introduction to the mathematical fundamentals.
9.2.1.13 W
Series of Booksfrom Wavefunction, Inc, makers of the Spartan computational
chemistry program. For availablebookscontactWavefunction,http://www.
wavefun.com/
These books, oriented toward Wavefunction’s Spartan program, are very useful
introductions to the practice of computational chemistry, particularly to practical
methods of getting useful results.
9.2.1.14 Y
Computational Chemistry: A Practical Guide for Applying Techniques to Real
World Problems, D. Young, Wiley, New York, 2001.
A “meta-book” in that it lists several books on computational chemistry; it
also lists many websites concerned with computational chemistry, and many
computational chemistry programs.
9.2 To the Literature 575