Computational Chemistry
A Practical Guide for Applying Techniques to Real World Problems

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Inhaltsverzeichnis Preface.Acknowledgments.Symbols Used in This Book.Introduction.BASIC TOPICS.Fundamental Principles.Ab initio Methods.Semiempirical Methods.Density Functional Theory.Molecular Mechanics.Molecular Dynamics and Monte Carlo Simulations.Predicting Molecular Geometry.Constructing a Z-Matrix.Using Existing Basis Sets.Molecular Vibrations.Population Analysis.Other Chemical Properties.The Importance of Symmetry.Efficient Use of Computer Resources.How to Conduct a Computational Research Project.ADVANCED TOPICS.Finding Transition Structures.Reaction Coordinates.Reaction Rates.Potential Energy Surfaces.Conformation Searching.Fixing Self-Consistent Field Convergence Problems.QM/MM.Solvation.Electronic Excited States.Size Consistency.Spin Contamination.Basis Set Customization.Force Field Customization.Structure--Property Relationships.Computing NMR Chemical Shifts.Nonlinear Optical Properties.Relativistic Effects.Band Structures.Mesoscale Methods.Synthesis Route Prediction.APPLICATIONS.The Computational Chemist's View of the Periodic Table.Biomolecules.Simulating Liquids.Polymers.Solids and Surfaces.Appendix: Software Packages.Appendix 1: Integrated Packages.Appendix 2: Ab initio and DFT Software.Appendix 3: Semiempirical Software.Appendix 4: Molecular Mechanics/Molecular Dynamics/Monte Carlo Software.Appendix 5: Graphics Packages.Apendix 6: Special-purpose Programs.Glossary.Bibliography.Index.