Good source of examples from the literature with critical evaluation of methods
and useful caveats. The first chapter is a very brief introduction to ab initio and DFT
theory.
9.2.1.2 C
Handbook of Computational Quantum Chemistry, D. B. Cook, Dover Reprint,
Dover Publications, Mineola, New York, 2005 (original 1998).
Concentrates on the math behind quantum chemistry theory and algorithms, yet
not dryly written. Best read after acquiring the basics from a more general,
introductory book.
Essentials of Computational Chemistry. Theories and Models, Second Edition,
C. J. Cramer, Wiley, New York, 2004.
Covers a wide range of topics. The level is sometimes quite advanced. Critical
discussions of the literature. Of similar ilk to Jensen, below.
9.2.1.3 D
The Molecular Orbital Theory of Organic Chemistry,M.J.S.Dewar,McGraw-Hill,
New York, 1969.
Nice introduction to the basics of quantum chemistry, then a focus on semiem-
pirical calculations and perturbation methods. Although published more than
40 years ago, the fundamentals, like the Schr€odinger equation and wavefunctions,
remain true, and the engagingly assertive style of the doyen of modern semiempiri-
cal methods makes this book worth reading.
9.2.1.4 F
Exploring Chemistry with Electronic Structure Methods, Second Edition, J. Foresman
and Æ. Frisch, Gaussian, Inc., Pittsburgh, PA, 1996.
Very useful hands-on guide; oriented toward Gaussian 94, but very useful for
Gaussian 03 and presumably even 09. A revised edition will be welcome.
9.2.1.5 H
Ab Initio Molecular Orbital Theory, W. J. Hehre, L. Radom, P. von R. Schleyer,
and J. A. Pople, Wiley, New York, 1986.
Still a good introduction to ab initio calculations, although one should realize
that there have been considerable advances since 1986. Particularly useful are
the extensive tables of calculated and experimental geometries, energies, and
frequencies.
9.2 To the Literature 573