Computational organic chemistry

Building upon and updating the successful first edition, the second edition of Computational Organic Chemistry introduces computational modeling methods used as standard tools by organic chemists for searching, rationalizing, and predicting structure and reactivity of organic molecules. New coverage includes: significant problems with standard DFT (density functional theory) methods; ways to address these problems; computational organic spectroscopy; computational tools for understanding enzyme mechanisms; and new interviews. The text is particularly valuable to organic, physical organic, synt.

Cover -- Title Page -- Contents -- Preface -- Acknowledgments -- Chapter 1 Quantum Mechanics for Organic Chemistry -- 1.1 Approximations to the Schrodinger Equation -- The Hartree -- Fock Method -- 1.1.1 Nonrelativistic Mechanics -- 1.1.2 The Born -- Oppenheimer Approximation -- 1.1.3 The One-Electron Wavefunction and the Hartree -- Fock Method -- 1.1.4 Linear Combination of Atomic Orbitals (LCAO) Approximation -- 1.1.5 Hartree -- Fock -- Roothaan Procedure -- 1.1.6 Restricted Versus Unrestricted Wavefunctions -- 1.1.7 The Variational Principle -- 1.1.8 Basis Sets -- 1.1.8.1 Basis Set Superposition Error -- 1.2 Electron Correlation -- Post-Hartree -- Fock Methods -- 1.2.1 Configuration Interaction (CI) -- 1.2.2 Size Consistency -- 1.2.3 Perturbation Theory -- 1.2.4 Coupled-Cluster Theory -- 1.2.5 Multiconfiguration SCF (MCSCF) Theory and Complete Active Space SCF (CASSCF) Theory -- 1.2.6 Composite Energy Methods -- 1.3 Density Functional Theory (DFT) -- 1.3.1 The Exchange-Correlation Functionals: Climbing Jacob's Ladder -- 1.3.1.1 Double Hybrid Functionals -- 1.3.2 Dispersion-Corrected DFT -- 1.3.3 Functional Selection -- 1.4 Computational Approaches to Solvation -- 1.4.1 Microsol…