Chapter
1.2 Electrostatic Interactions
1.4.1 Charge Transfer Energy
1.5.1 Many-Body Dispersion
2 Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques
2.2 The Long-Range Limit and Perturbation Theory
2.2.1 Rayleigh-Schrödinger Perturbation Theory
2.2.2 The Polarization Approximation
2.3 Symmetry Adapted PTs: Basic Formalism and Flavors
2.4.1 Orbital Based Partitions
Localized Molecular Orbital EDA
2.4.2 Real-Space Partitions
2.5 Physical and Chemical Insight: Comparison of Energetic Terms
2.5.1 A Toy Example: The Dissociative Heitler-London Triplet of H2 Molecule
2.5.2 The Coulombic or Electrostatic Interaction
2.5.3 Exchange and Antisymmetry
2.5.4 Polarization and Charge Transfer
2.6 Overview and Conclusions
3 Intermolecular Interaction Energies from Kohn-Sham Random Phase Approximation Correlation Methods
3.1 Intermolecular Interactions and the Electron Correlation Problem
3.2 The Revival of the RPA as a Ground-State Electron Correlation Method
3.3 Derivation of the RPA
3.4.1 RPA Methods Including Exchange Interactions
3.4.2 RPA Methods Including Additional Many-Body Contributions
3.4.3 Range-Separated RPA Methods
3.4.4 ACFDT Methods with Additional Kernel Correlation Terms
3.4.5 Particle-Particle RPA
3.4.6 Orbital Optimized RPA
3.5 Interaction Energy Benchmarks
3.6 RPA in Intermolecular Perturbation Theory
3.6.1 Molecular Properties
3.6.2 Symmetry-Adapted Perturbation Theory
3.7 s-Stacking Versus p-Stacking Interactions
3.8 Interaction Energies for Large Organic Complexes
3.8.1 S12L Benchmark Database: Introduction
3.8.2 Basis Set Extrapolation Scheme for Large Systems
3.8.3 S12L Benchmark Database: Binding Energies
4 Wavefunction Theory Approaches to Noncovalent Interactions
4.1 The Challenges of Modeling Noncovalent Interactions
4.1.1 The Electron Correlation Challenge
4.1.2 The Basis Set Challenge
4.2 Definitive Results Using Coupled-Cluster Theory
4.2.1 The Reliability of Coupled-Cluster with Perturbative Triples, CCSD(T)
4.2.2 Basis Set Extrapolation
4.2.3 Focal-Point Analysis
4.2.4 Density Fitting, Cholesky Decomposition, and Frozen Natural Orbitals
4.2.5 Explicitly Correlated Methods
4.3 Coupled-Cluster Approaches for Larger Systems
4.3.1 Local Correlation Methods
4.3.2 The Many-Body Expansion
4.4 Evaluating Approximate Methods
4.4.1 Databases of Benchmark Interaction Energies
4.4.2 Methods Based on Møller-Plesset Perturbation Theory
Spin-Component-Scaled MP2
4.4.3 Methods Based on Coupled-Cluster Theory
Spin-Component-Scaled CCSD
Dispersion-Weighted CCSD(T)
4.4.4 Comparison to Density-Functional Theory and Symmetry-Adapted Perturbation Theory
5 The Exchange-Hole Dipole Moment Dispersion Model
5.1 The Perturbation Theory of Dispersion
5.1.1 The London and Salem Models
5.1.2 The Exchange-Hole Dipole Moment Model
5.1.3 Comparison of Atomic Dispersion Coefficients
5.1.4 Exact Versus Density-Functional Hole Models
5.1.5 The dDsC Exchange-Hole Model
5.2 The XDM Dispersion Energy
5.2.1 Higher-Order Dispersion Coefficients
5.2.2 Decomposition into Atomic Contributions
5.2.3 Dependence on the Chemical Environment
5.2.4 The Damping Function
5.3 The Role of the Base Functional
5.4 The Solid State: XDM for Periodic Systems
6 A Comprehensive Overview of the DFT-D3 London-Dispersion Correction
6.2 Theoretical Background
6.2.1 The DFT-D2 Correction
6.2.2 The DFT-D3 Correction
The System-Dependent C6 Coefficients in DFT-D3
6.2.3 Combining DFT-D3 with Quantum-Chemical Approaches
6.2.4 Three-Body Effects in DFT-D3
6.2.5 DFT-D3 for Periodic Systems
6.3 Availability of DFT-D3
6.4 Discussion and Examples
6.4.1 On the Accuracy of DFT-D3 Dispersion Coefficients
6.4.2 Typical Noncovalent Interactions
6.4.3 Intramolecular Dispersion Effects in Thermochemistry and Kinetics
6.4.4 DFT-D3 and Geometries
6.4.5 DFT-D3 for Bulk Solids and Surfaces
6.4.6 Modified DFT-D3 Dispersion Coefficients in the Literature
7 Atom-Centered Potentials for Noncovalent Interactions and Other Applications
7.2 A Brief Theoretical Background on Effective Core Potentials
7.3 Beyond Potentials Representing Core Electrons: ACPs for Application in QMMM Calculations
7.4 ACPs for Improving DFT in Noncovalently Interacting Systems
7.5 ACPs for Improved Descriptions of Covalent Bonds and Noncovalent Interactions
7.6 ACPs for Basis Set Incompleteness
8 The vdW-DF Family of Nonlocal Exchange-Correlation Functionals
8.1 Why a Nonlocal Correlation Density Functional?
8.2 Exchange and Correlation in DFT
8.3 Learning from the Asymptotic Limit
8.4.1 The Coupling Constant Integration
8.4.2 The Universal-Kernel Evaluation
8.4.3 Further Developments: Self-Consistency and Spin
8.4.4 Related Approaches: Vydrov-Van Voorhis Functionals
8.5 Importance of Being Electron Focused
8.6 Overview of Nonlocal Functional Releases and Variants
8.6.3 Exchange Functionals
8.6.4 VV Family and Variants
8.7 Current Status and Future Developments
9 Noncovalent Interactions in Organic Electronic Materials
9.2 Materials Design Motifs
9.2.1 Charge-Carrier Transport in Organic Semiconductors: Dependence on the Intermolecular Electronic Coupling
9.2.2 Heteroatoms Within the p-Conjugated Backbone
9.2.3 Halogen Substituents on the p-Conjugated Backbone Periphery
9.2.4 The Role of Alkyl Chains: From Solubility to Steric Bulk
9.3 Noncovalent Interactions in Molecular Materials
9.3.1 The Oligoacene Series
9.3.2 Rubrene: Solid-State Structure Determined by a Balance of Intramolecular and Intermolecular Noncovalent Interactions
9.3.3 Azapentacenes and Benzodithiophene as Model Systems to Investigate the Impacts of Heteroatom Substitution
9.3.4 Noncovalent Interactions in Fullerenes and Polymer:Fullerene Blends: Implications for Processing and Solar Cells
10 Noncovalent Interactions in Molecular Crystals
10.2 Techniques for Modeling Molecular Crystals
Hybrid Many-Body Interaction
Effective Electronic Structure Methods for Evaluating Fragment Contributions
10.3 Representative Applications
10.3.1 Finite-Temperature Effects
10.3.2 Molecular Crystal Phase Diagrams
10.3.3 Vibrational Spectroscopy
Fermi Resonance in Carbon Dioxide
Gauge-Including Projector Augmented Wave Model
11 Molecular Crystal Structure Prediction
11.1 Why Predict Organic Crystal Structures?
11.2 Background on Crystal Structure Prediction
11.2.2 Discussion of the Common Assumptions Needed in CSP Algorithms
Thermodynamics Determines the Crystal Structures
a) Molecular Bonding and Conformational Analysis
b) Crystallographic Space Covered by Initial Generation of Crystal Structures
c) Hierarchical Refinement of Lattice Energies
d) Further Thermodynamic Refinement and Property Calculation
Comparison of Crystal Structures
11.2.3 Example of CSP in Practice
Refinement with Ψmol Approach
11.3 Blind Test of Crystal Structure Prediction
11.3.1 Evolution of CSP Methods
11.3.2 State-of-the-Art CSP as a Test of Modeling Noncovalent Interactions
11.4 CSP as an Aid in Pharmaceutical Development
11.4.1 The Diversity of the Crystal Energy Landscape
11.4.2 Finding the Most Stable Polymorph
11.4.3 Characterizing Polymorph Structure, Disorder, and Polymorphic Purity
11.4.4 Suggesting Experiments to Find Predicted Polymorphs
11.5 Chiral Separation by Crystallization
11.6 Conclusions and Future Challenges
12 Noncovalent Interactions and Environment Effects
12.2 The Effective Hamiltonian
12.3 Polarizable Embeddings
12.3.1 Continuum Embeddings: The Apparent Surface Charge Formulation
12.3.2 Atomistic Embeddings: The Induced Dipole Formulation
12.4 Beyond the SCF Energy
12.4.1 Ground State Properties of Embedded Systems
12.4.2 Electronic Transitions in Embedded Systems
13.2 Dobson's Classification Scheme for Dispersion Energy Components and Their Application to Asymptotic Scaling Laws for Some Paradigmatic Situations
13.3 Contributions to the Dispersion Interaction Included in Modern Computational Methods
13.4 Benzene on Cu, Ag, and Au Surfaces
13.5 Strong van der Waals Forces: 1,10-Phenanthroline Monolayers on Au(111)
13.6 The Dispersive Nature of the Au-S Bond to Surfaces and Nanoparticles
13.7 Dispersion and Free Energy Calculations of SAM Formation and Polymorphism from Solution
13.8 Computational Efficiency
14 Noncovalent Interactions in Nanotechnology
14.2 Relevant Noncovalent Interactions
14.2.2 Hydrophobic Interactions
14.2.4 Electrostatic Interactions
14.3.1 Top-Down Approaches
14.3.2 Bottom-Up Approaches
14.3.3 Alternative Approaches
14.4.1 Graphene: A Prototype
14.5 Noncovalent Interactions in Nanoporous Materials
14.5.2 Adsorption in Nanopores
14.6 Noncovalent Interactions in Soft Matter
14.6.1 Challenges in Polymer Physics Underpinned by Noncovalent Interactions
14.7 Conclusion and Outlook
Non-covalent Interactions in Quantum Chemistry and Physics
：Theory and Applications
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