Reviews in Computational Chemistry [Hardcover]

This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts.

In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics.

Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling.

1. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions 1
David Feller and Ernest R. Davidson

Introduction 1

Some Terminology 4

Gaussian Compared to Exponential Functions 4

Contracted Gaussians 4

Polarization Functions 7

Complete Sets 8

The Basis Set Superposition Error 9

Choosing a Basis Set 10

Molecular Geometries 11

Energy Differences 15

One-Electron Properties 20

In-Depth Discussion 20

Sources of Gaussian Primitives and Contraction Coefficients 20

Even-Tempered Gaussians 21

Well-Tempered Gaussians 22

MINI-/, MIDI-/ and MAXI-/ etc. 26

Still Others 27

Atomic Natural Orbitals 27

Functions for Augmenting Basis Sets 29

Weak Interactions 34

Conclusion 36

References 37

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