2nd Edition of Exploring Chemistry Published!
Last Update: 12/31/2000

Exploring Chemistry with Electronic Structure Methods
Second edition.
by James B. Foresman and AEleen Frisch.
Published by Gaussian, Inc., Pittsburgh, PA, 15106 USA.
354 pages.
Soft cover: $42.00 ISBN 0-9636769-3-8
Hard cover: $100.00 ISBN 0-9636769-4-6

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Gaussian, Inc. item number: 704

Gaussian, Inc. is pleased to announce the availability of the long-awaited second edition of Exploring Chemistry with Electronic Structure Methods, by James B. Foresman and AEleen Frisch. The second edition is a thoroughly revised and expanded version of the previous work.

Several different types of chemists will benefit from reading this work:

• Experimental research chemists with little or no experience with computational chemistry may use this work as an introduction to electronic structure calculations. They will discover how electronic structure theory can be used as an adjunct to their experimental research to provide new insights into chemical problems.
• Students of physical chemistry, at the advanced undergraduate or beginning graduate level, will find this work a useful complement to standard texts, enabling them to experiment with the theoretical constructs discussed there.
• Experienced Gaussian users may use this book to acquaint themselves with the program's newest features and more advanced facilities.

For this second edition, the authors have added new exercises to most chapters covering advanced aspects of the current topic. This material constitutes an advanced track through the work. Experienced researchers may wish to examine the advanced track even in the earlier, more elementary chapters where the basic concepts are very familiar.

The second edition includes discussions of many new topics, including the following:

• Predicting NMR properties
• New methods for geometry optimizations
• Locating transition structures
• Available methods, from semi-empirical through QCISD
• Density functional theory
• Gaussian-2 theory and variations
• Complete Basis Set (CBS) methods
• Comparison of relative accuracies and costs of various model chemistries
• CASSCF calculations
• New SCRF solvation models
• SCF and DFT stability calculations

Each of the chapters in this work is described briefly below:

• Part 1 of the book, "Essential Concepts and Techniques," begins with Chapter 1, "Computational Models and Model Chemistries," which provides an overview of the computational chemistry field and where electronic structure theory fits within it. It also discusses the general theoretical methods and procedures employed in electronic structure calculations (a more detailed treatment of the underlying quantum mechanical theory is given in an appendix).
• Chapter 2, "Single Point Energy Calculations," discusses computing energies at specific molecular structures, as well as the related molecular properties that may be predicted at the same time.
• Chapter 3, "Geometry Optimizations," includes an overview of the various commonly used optimization techniques and a consideration of optimizing transition structures as well as minima.
• Chapter 4, "Frequency Calculations," discusses computing the second derivatives of the energy and using it to predict IR and Raman frequencies and intensities and vibrational normal modes. It also considers other uses of second derivatives, including characterizing stationary points.
• Part 2, "Model Chemistries," begins with Chapter 5, "Basis Set Effects," which discusses the most important standard basis sets and presents principles for basis set selection.
• Chapter 6, "Selecting an Appropriate Theoretical Method," covers the strengths, computational cost and limitations of a variety of popular methods, beginning with semi-empirical models and continuing through Hartree-Fock, Density Functional Theory, and traditional electron correlation methods.
• Chapter 7, "High Accuracy Energy Models," describes several procedures for predicting very accurate thermochemical and energetic properties of systems, including G1, G2, G2(MP2) and several Complete Basis Set (CBS) models.
• Part 3, "Applications," begins with Chapter 8, "Studying Chemical Reactions and Reactivity," which discusses using electronic structure theory to investigate chemical problems. It includes consideration of reaction path features to investigate the routes between transition structures and the equilibrium structures they connect on the reactions potential energy surface.
• Chapter 9, "Modeling Excited States," discusses predicting the properties of excited states of molecules, including structures and vibrational frequencies. An exercise in the advanced track considers CASSCF methods.
• Chapter 10, "Modeling Systems in Solution," describes available solvation models and the sorts of systems and properties which may be studied with them.

James B. Foresman received his Ph.D. in Chemistry from Carnegie Mellon University, studying with Prof. John Pople. He was a post doc at Yale University with Professor Kenneth Wiberg and is now Assistant Professor of Chemistry at York College of Pennsylvania (York, PA), where he is pursuing his continued interest in introducing undergraduate students to computational chemistry. He is a member of the MoleCVUE Consortium and has developed a variety of instructional materials incorporating calculations and their results into the undergraduate chemistry curriculum.

AEleen Frisch holds a B.S. from Caltech and a Ph.D. in English and Cultural Studies from the Univ. of Pittsburgh. In addition to many technical manuals, Frisch is also the author of the book Essential System Administration, now in its second edition (OReilly & Associates), and of the monthly "Systems Wrangler" column in SunExpert. Her research interests focus on the literary and cultural analysis of late 18th-century scientific and political texts. In her spare time, she is a poet and artist.

The authors welcome responses from readers. They may be contacted via email to explore@gaussian.com (but be patient for a reply).