Essentials of Computational Chemistry

Preface to the First Edition. Preface to the Second Edition. Acknowledgments. 1. What are Theory, Computation, and Modeling? 2. Molecular Mechanics. 3. Simulations of Molecular Ensembles. 4. Foundations of Molecular Orbital Theory. 5. Semiempirical Implementations of Molecular Orbital Theory.. 6. Ab Initio Implementations of Hartree-Fock Molecular Orbital. Theory. 7. Including Electron Correlation in Molecular Orbital Theory. 8. Density Functional Theory. 9. Charge Distribution and Spectroscopic Properties. 10. Thermodynamic Properties. 11. Implicit Models for Condensed Phases. 12. Explicit Models for Condensed Phases. 13. Hybrid Quantal/Classical Models. 14. Excited Electronic States. 15. Adiabatic Reaction Dynamics. Appendix A Acronym Glossary. Appendix B Symmetry and Group Theory. Appendix C Spin Algebra. Appendix D Orbital Localization.