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Electronic Excited States. Size Consistency.

Spin Contamination. Basis Set Customization. Force Field Customization. Structure--Property Relationships.

Computational Chemistry

Nonlinear Optical Properties. Relativistic Effects.

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Band Structures. Mesoscale Methods. Synthesis Route Prediction. Simulating Liquids. Solids and Surfaces.

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Appendix: Software Packages. Appendix 1: Integrated Packages. Appendix 3: Semiempirical Software. Appendix 5: Graphics Packages. Reaction Coordinates Reaction Rates Potential Energy Surfaces Conformation Searching Solvation Electronic Excited States Size Consistency Spin Contamination Basis Set Customization Force Field Customization Structure-Property Relationships Nonlinear Optical Properties Relativistic Effects Band Structures Mesoscale Methods Packaging should be the same as what is found in a retail store, unless the item is handmade or was packaged by the manufacturer in non-retail packaging, such as an unprinted box or plastic bag.

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Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques.

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Be the first to write a review About this product. About this product Product Information A practical, easily accessible guide for benchtop chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Addresses computational chemistry connections to biochemical systems and polymers.

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

Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the choice of methods of software affects requirements for computer memory and processing time.

Additional Product Features Dewey Edition. Symbols Used in This Book. Fundamental Principles. Ab initio Methods. Semiempirical Methods. Density Functional Theory.