Essentials of computational chemistry : theories and models

Title Page; Copyright; Dedication; Preface to the First Edition; Preface to the Second Edition; Acknowledgments; 1 What are Theory, Computation, and Modeling?; 1.1 Definition of Terms; 1.2 Quantum Mechanics; 1.3 Computable Quantities; 1.4 Cost and Efficiency; 1.5 Note on Units; Bibliography and Suggested Additional Reading; References; 2 Molecular Mechanics; 2.1 History and Fundamental Assumptions; 2.2 Potential Energy Functional Forms; 2.3 Force-field Energies and Thermodynamics; 2.4 Geometry Optimization; 2.5 Menagerie of Modern Force Fields; 2.6 Force Fields and Docking. 2.7 Case Study: (2R*4S*)-1-Hydroxy-2,4-dimethylhex-5-eneBibliography and Suggested Additional Reading; References; 3 Simulations of Molecular Ensembles; 3.1 Relationship Between MM Optima and Real Systems; 3.2 Phase Space and Trajectories; 3.3 Molecular Dynamics; 3.4 Monte Carlo; 3.5 Ensemble and Dynamical Property Examples; 3.6 Key Details in Formalism; 3.7 Force Field Performance in Simulations; 3.8 Case Study: Silica Sodalite; Bibliography and Suggested Additional Reading; References; 4 Foundations of Molecular Orbital Theory; 4.1 Quantum Mechanics and the Wave Function. 4.2 The Hamiltonian Operator4.3 Construction of Trial Wave Functions; 4.4 Hückel Theory; 4.5 Many-electron Wave Functions; Bibliography and Suggested Additional Reading; References; 5 Semiempirical Implementations of Molecular Orbital Theory; 5.1 Semiempirical Philosophy; 5.2 Extended Hückel Theory; 5.3 CNDO Formalism; 5.4 INDO Formalism; 5.5 Basic NDDO Formalism; 5.6 General Performance Overview of Basic NDDO Models; 5.7 Ongoing Developments in Semiempirical MO Theory; 5.8 Case Study: Asymmetric Alkylation of Benzaldehyde; Bibliography and Suggested Additional Reading; References. 6 Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory6.1 Ab Initio Philosophy; 6.2 Basis Sets; 6.3 Key Technical and Practical Points of Hartree-Fock Theory; 6.4 General Performance Overview of Ab Initio HF Theory; 6.5 Case Study: Polymerization of 4-Substituted Aromatic Enynes; Bibliography and Suggested Additional Reading; References; 7 Including Electron Correlation in Molecular Orbital Theory; 7.1 Dynamical vs. Non-dynamical Electron Correlation; 7.2 Multiconfiguration Self-Consistent Field Theory; 7.3 Configuration Interaction; 7.4 Perturbation Theory. 7.5 Coupled-cluster Theory7.6 Practical Issues in Application; 7.7 Parameterized Methods; 7.8 Case Study: Ethylenedione Radical Anion; Bibliography and Suggested Additional Reading; References; 8 Density Functional Theory; 8.1 Theoretical Motivation; 8.2 Rigorous Foundation; 8.3 Kohn-Sham Self-consistent Field Methodology; 8.4 Exchange-correlation Functionals; 8.5 Advantages and Disadvantages of DFT Compared to MO Theory; 8.6 General Performance Overview of DFT; 8.7 Case Study: Transition-Metal Catalyzed Carbonylation of Methanol; Bibliography and Suggested Additional Reading; References