Essentials of Computational Chemistry

Preface; Acknowledgments; What are Theory, Computation and Modeling? Molecular Mechanics Simulations of Molecular Ensembles Foundations of Molecular Orbital Theory Semiempirical Implementations of Molecular Orbital Theory Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory Including Electron Correlation in Molecular Orbital Theory Density Functional Theory Charge Distribution and Spectroscopic Properties Thermodynamic Properties Implicit Models for Condensed Phases Explicit Models for Condensed Phases Hybrid Quantal/Classical Models Excited Electronic States Adiabatic Reaction Dynamics Appendix A Acronym Glossary Appendix B Symmetry and Group Theory Appendix C Spin Algebra Appendix D Orbital Localization; Index