Introduction to Computational Chemistry
by Frank Jensen
3rd Edition
Publisher: Wiley-Blackwell
Book Details
| Print ISBN | 9781118825990 |
| eText ISBN | 9781118825952 |
| Publisher | Wiley-Blackwell |
| Publishing Year | 2017 |
| Edition | 3rd Edition |
| Language | English |
| Pages | 672 |
Introduction to Computational Chemistry, 3rd Edition, by Frank Jensen provides a comprehensive account of the fundamental principles underlying diverse computational methods. The text introduces the theoretical frameworks and mechanical formulations necessary to model molecular systems.
Major subjects include force field methods, Hartree-Fock theory, electron correlation, and density functional methods. The book also examines simulation techniques, optimization methods, and statistical mechanics.
Revisions for the 2017 edition incorporate developments such as polarizable force fields, tight-binding DFT, and accelerated molecular dynamics. Supplementary material is available at a dedicated Wiley web resource.
Table of Contents
Chapter 1: Introduction
- • 1.1 Fundamental Issues
- • 1.2 Describing the System
- • 1.3 Fundamental Forces
- • 1.4 The Dynamical Equation
- • 1.5 Solving the Dynamical Equation
- • 1.6 Separation of Variables
- • 1.7 Classical Mechanics
- • 1.8 Quantum Mechanics
- • 1.9 Chemistry
Chapter 2: Force Field Methods
- • 2.1 Introduction
- • 2.2 The Force Field Energy
- • 2.3 Force Field Parameterization
- • 2.4 Differences in Atomistic Force Fields
- • 2.5 Water Models
- • 2.6 Coarse Grained Force Fields
- • 2.7 Computational Considerations
- • 2.8 Validation of Force Fields
- • 2.9 Practical Considerations
- • 2.10 Advantages and Limitations of Force Field Methods
- • 2.11 Transition Structure Modeling
- • 2.12 Hybrid Force Field Electronic Structure Methods
Chapter 3: Hartree–Fock Theory
- • 3.1 The Adiabatic and Born–Oppenheimer Approximations
- • 3.2 Hartree–Fock Theory
- • 3.3 The Energy of a Slater Determinant
- • 3.4 Koopmans’ Theorem
- • 3.5 The Basis Set Approximation
- • 3.6 An Alternative Formulation of the Variational Problem
- • 3.7 Restricted and Unrestricted Hartree–Fock
- • 3.8 SCF Techniques
- • 3.9 Periodic Systems
Chapter 4: Electron Correlation Methods
- • 4.1 Excited Slater Determinants
- • 4.2 Configuration Interaction
- • 4.3 Illustrating how CI Accounts for Electron Correlation, and the RHF Dissociation Problem
- • 4.4 The UHF Dissociation and the Spin Contamination Problem
- • 4.5 Size Consistency and Size Extensivity
- • 4.6 Multiconfiguration Self-Consistent Field
- • 4.7 Multireference Configuration Interaction
- • 4.8 Many-Body Perturbation Theory
- • 4.9 Coupled Cluster
- • 4.10 Connections between Coupled Cluster, Configuration Interaction and Perturbation Theory
- • 4.11 Methods Involving the Interelectronic Distance
- • 4.12 Techniques for Improving the Computational Efficiency
- • 4.13 Summary of Electron Correlation Methods
- • 4.14 Excited States
- • 4.15 Quantum Monte Carlo Methods
Chapter 5: Basis Sets
- • 5.1 Slater- and Gaussian-Type Orbitals
- • 5.2 Classification of Basis Sets
- • 5.3 Construction of Basis Sets
- • 5.4 Examples of Standard Basis Sets
- • 5.5 Plane Wave Basis Functions
- • 5.6 Grid and Wavelet Basis Sets
- • 5.7 Fitting Basis Sets
- • 5.8 Computational Issues
- • 5.9 Basis Set Extrapolation
- • 5.10 Composite Extrapolation Procedures
- • 5.11 Isogyric and Isodesmic Reactions
- • 5.12 Effective Core Potentials
- • 5.13 Basis Set Superposition and Incompleteness Errors
Chapter 6: Density Functional Methods
- • 6.1 Orbital-Free Density Functional Theory
- • 6.2 Kohn–Sham Theory
- • 6.3 Reduced Density Matrix and Density Cumulant Methods
- • 6.4 Exchange and Correlation Holes
- • 6.5 Exchange–Correlation Functionals
- • 6.6 Performance of Density Functional Methods
- • 6.7 Computational Considerations
- • 6.8 Differences between Density Functional Theory and Hartree-Fock
- • 6.9 Time-Dependent Density Functional Theory (TDDFT)
- • 6.10 Ensemble Density Functional Theory
- • 6.11 Density Functional Theory Problems
- • 6.12 Final Considerations
Chapter 7: Semi-empirical Methods
- • 7.1 Neglect of Diatomic Differential Overlap (NDDO) Approximation
- • 7.2 Intermediate Neglect of Differential Overlap (INDO) Approximation
- • 7.3 Complete Neglect of Differential Overlap (CNDO) Approximation
- • 7.4 Parameterization
- • 7.5 Hückel Theory
- • 7.6 Tight-Binding Density Functional Theory
- • 7.7 Performance of Semi-empirical Methods
- • 7.8 Advantages and Limitations of Semi-empirical Methods
Chapter 8: Valence Bond Methods
- • 8.1 Classical Valence Bond Theory
- • 8.2 Spin-Coupled Valence Bond Theory
- • 8.3 Generalized Valence Bond Theory
Chapter 9: Relativistic Methods
- • 9.1 The Dirac Equation
- • 9.2 Connections between the Dirac and Schrödinger Equations
- • 9.3 Many-Particle Systems
- • 9.4 Four-Component Calculations
- • 9.5 Two-Component Calculations
- • 9.6 Relativistic Effects
Chapter 10: Wave Function Analysis
- • 10.1 Population Analysis Based on Basis Functions
- • 10.2 Population Analysis Based on the Electrostatic Potential
- • 10.3 Population Analysis Based on the Electron Density
- • 10.4 Localized Orbitals
- • 10.5 Natural Orbitals
- • 10.6 Computational Considerations
- • 10.7 Examples
Chapter 11: Molecular Properties
- • 11.1 Examples of Molecular Properties
- • 11.2 Perturbation Methods
- • 11.3 Derivative Techniques
- • 11.4 Response and Propagator Methods
- • 11.5 Lagrangian Techniques
- • 11.6 Wave Function Response
- • 11.7 Electric Field Perturbation
- • 11.8 Magnetic Field Perturbation
- • 11.9 Geometry Perturbations
- • 11.10 Time-Dependent Perturbations
- • 11.11 Rotational and Vibrational Corrections
- • 11.12 Environmental Effects
- • 11.13 Relativistic Corrections
Chapter 12: Illustrating the Concepts
- • 12.1 Geometry Convergence
- • 12.2 Total Energy Convergence
- • 12.3 Dipole Moment Convergence
- • 12.4 Vibrational Frequency Convergence
- • 12.5 Bond Dissociation Curves
- • 12.6 Angle Bending Curves
- • 12.7 Problematic Systems
- • 12.8 Relative Energies of C4H6 Isomers
Chapter 13: Optimization Techniques
- • 13.1 Optimizing Quadratic Functions
- • 13.2 Optimizing General Functions: Finding Minima
- • 13.3 Choice of Coordinates
- • 13.4 Optimizing General Functions: Finding Saddle Points (Transition Structures)
- • 13.5 Constrained Optimizations
- • 13.6 Global Minimizations and Sampling
- • 13.7 Molecular Docking
- • 13.8 Intrinsic Reaction Coordinate Methods
Chapter 14: Statistical Mechanics and Transition State Theory
- • 14.1 Transition State Theory
- • 14.2 Rice–Ramsperger–Kassel–Marcus Theory
- • 14.3 Dynamical Effects
- • 14.4 Statistical Mechanics
- • 14.5 The Ideal Gas, Rigid-Rotor Harmonic-Oscillator Approximation
- • 14.6 Condensed Phases
Chapter 15: Simulation Techniques
- • 15.1 Monte Carlo Methods
- • 15.2 Time-Dependent Methods
- • 15.3 Periodic Boundary Conditions
- • 15.4 Extracting Information from Simulations
- • 15.5 Free Energy Methods
- • 15.6 Solvation Models
Chapter 16: Qualitative Theories
- • 16.1 Frontier Molecular Orbital Theory
- • 16.2 Concepts from Density Functional Theory
- • 16.3 Qualitative Molecular Orbital Theory
- • 16.4 Energy Decomposition Analyses
- • 16.5 Orbital Correlation Diagrams: The Woodward–Hoffmann Rules
- • 16.6 The Bell–Evans–Polanyi Principle/Hammond Postulate/Marcus Theory
- • 16.7 More O’Ferrall–Jencks Diagrams
Chapter 17: Mathematical Methods
- • 17.1 Numbers, Vectors, Matrices and Tensors
- • 17.2 Change of Coordinate System
- • 17.3 Coordinates, Functions, Functionals, Operators and Superoperators
- • 17.4 Normalization, Orthogonalization and Projection
- • 17.5 Differential Equations
- • 17.6 Approximating Functions
- • 17.7 Fourier and Laplace Transformations
- • 17.8 Surfaces
Chapter 18: Statistics and QSAR
- • 18.1 Introduction
- • 18.2 Elementary Statistical Measures
- • 18.3 Correlation between Two Sets of Data
- • 18.4 Correlation between Many Sets of Data
- • 18.5 Quantitative Structure–Activity Relationships (QSAR)
- • 18.6 Non-linear Correlation Methods
- • 18.7 Clustering Methods
Chapter 19: Concluding Remarks
Chapter Appendix A: Notation
Chapter Appendix B: The Variational Principle
- • The Hohenberg–Kohn Theorems
- • The Adiabatic Connection Formula
- • Reference
Chapter Appendix C: Atomic Units
Chapter Appendix D: Z Matrix Construction
Chapter Appendix E: First and Second Quantization
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