Theoretical Chemistry

  1. Electronic Structure Theory
    1. Many-Electron Systems
      1. The Many-Electron Hamiltonian
        1. Kinetic Energy Terms
          1. Nuclear-Electron Attraction
            1. Electron-Electron Repulsion
              1. Relativistic Corrections
              2. Electron Indistinguishability
                1. Pauli Exclusion Principle
                  1. Antisymmetric Wavefunctions
                    1. Slater Determinants
                    2. The Born-Oppenheimer Approximation
                      1. Mass Ratio Considerations
                        1. Separation of Nuclear and Electronic Motion
                          1. Potential Energy Surfaces
                            1. Breakdown Conditions
                          2. Hartree-Fock Theory
                            1. The Hartree Method
                              1. Mean Field Approximation
                                1. Hartree Equations
                                  1. Limitations of Hartree Method
                                  2. The Hartree-Fock Method
                                    1. Antisymmetrized Wavefunctions
                                      1. Fock Operator
                                        1. Self-Consistent Field Procedure
                                          1. Hartree-Fock Equations
                                          2. Roothaan-Hall Equations
                                            1. Linear Combination of Atomic Orbitals
                                              1. Matrix Formulation
                                                1. Secular Equations
                                                  1. Iterative Solution Methods
                                                  2. Restricted and Unrestricted Methods
                                                    1. Restricted Hartree-Fock
                                                      1. Unrestricted Hartree-Fock
                                                        1. Spin Contamination
                                                        2. Hartree-Fock Limit
                                                          1. Basis Set Convergence
                                                            1. Correlation Energy Definition
                                                          2. Electron Correlation
                                                            1. Types of Electron Correlation
                                                              1. Dynamic Correlation
                                                                1. Static Correlation
                                                                  1. Left-Right Correlation
                                                                  2. Size Consistency and Extensivity
                                                                    1. Size Consistency Requirements
                                                                      1. Size Extensivity
                                                                        1. Intensive and Extensive Properties
                                                                      2. Post-Hartree-Fock Methods
                                                                        1. Configuration Interaction
                                                                          1. Full Configuration Interaction
                                                                            1. Truncated CI Methods
                                                                              1. Singles and Doubles CI
                                                                                1. Size Consistency Problem
                                                                                  1. Davidson Correction
                                                                                  2. Many-Body Perturbation Theory
                                                                                    1. Møller-Plesset Partitioning
                                                                                      1. Second-Order Perturbation Theory
                                                                                        1. Higher-Order Corrections
                                                                                          1. Convergence Issues
                                                                                          2. Coupled Cluster Theory
                                                                                            1. Exponential Ansatz
                                                                                              1. Cluster Operators
                                                                                                1. Coupled Cluster Singles and Doubles
                                                                                                  1. Perturbative Triples Correction
                                                                                                    1. Size Consistency Advantages
                                                                                                    2. Multi-Reference Methods
                                                                                                      1. Multi-Configurational Self-Consistent Field
                                                                                                        1. Complete Active Space SCF
                                                                                                          1. Multi-Reference Perturbation Theory
                                                                                                            1. Multi-Reference Configuration Interaction
                                                                                                          2. Density Functional Theory
                                                                                                            1. Thomas-Fermi Model
                                                                                                              1. Electron Density Functional
                                                                                                                1. Kinetic Energy Approximation
                                                                                                                  1. Limitations
                                                                                                                  2. Hohenberg-Kohn Theorems
                                                                                                                    1. First Hohenberg-Kohn Theorem
                                                                                                                      1. Second Hohenberg-Kohn Theorem
                                                                                                                        1. Universal Functional
                                                                                                                        2. Kohn-Sham Method
                                                                                                                          1. Kohn-Sham Equations
                                                                                                                            1. Exchange-Correlation Functional
                                                                                                                              1. Self-Consistent Solution
                                                                                                                                1. Kohn-Sham Orbitals Interpretation
                                                                                                                                2. Exchange-Correlation Functionals
                                                                                                                                  1. Local Density Approximation
                                                                                                                                    1. Generalized Gradient Approximation
                                                                                                                                      1. Meta-GGA Functionals
                                                                                                                                        1. Hybrid Functionals
                                                                                                                                          1. Double-Hybrid Functionals
                                                                                                                                          2. Time-Dependent DFT
                                                                                                                                            1. Linear Response Theory
                                                                                                                                              1. Excitation Energies
                                                                                                                                                1. Oscillator Strengths
                                                                                                                                              2. Basis Sets
                                                                                                                                                1. Atomic Orbitals as Basis Functions
                                                                                                                                                  1. Slater-Type Orbitals
                                                                                                                                                    1. Gaussian-Type Orbitals
                                                                                                                                                      1. Advantages and Disadvantages
                                                                                                                                                      2. Basis Set Construction
                                                                                                                                                        1. Minimal Basis Sets
                                                                                                                                                          1. Double-Zeta Basis Sets
                                                                                                                                                            1. Triple-Zeta Basis Sets
                                                                                                                                                              1. Split-Valence Basis Sets
                                                                                                                                                              2. Polarization and Diffuse Functions
                                                                                                                                                                1. Polarization Functions
                                                                                                                                                                  1. Diffuse Functions
                                                                                                                                                                    1. Rydberg States
                                                                                                                                                                    2. Correlation-Consistent Basis Sets
                                                                                                                                                                      1. Dunning Basis Sets
                                                                                                                                                                        1. Systematic Convergence
                                                                                                                                                                          1. Extrapolation to Complete Basis Set
                                                                                                                                                                          2. Basis Set Superposition Error
                                                                                                                                                                            1. Counterpoise Correction
                                                                                                                                                                              1. Boys-Bernardi Method
                                                                                                                                                                              2. Effective Core Potentials
                                                                                                                                                                                1. Pseudopotentials
                                                                                                                                                                                  1. Relativistic Effects
                                                                                                                                                                                    1. Valence-Only Calculations
                                                                                                                                                                                  2. Relativistic Effects
                                                                                                                                                                                    1. Dirac Equation
                                                                                                                                                                                      1. Four-Component Spinors
                                                                                                                                                                                        1. Dirac Hamiltonian
                                                                                                                                                                                        2. Scalar Relativistic Effects
                                                                                                                                                                                          1. Mass-Velocity Correction
                                                                                                                                                                                            1. Darwin Term
                                                                                                                                                                                            2. Spin-Orbit Coupling
                                                                                                                                                                                              1. j-j Coupling
                                                                                                                                                                                                1. Fine Structure
                                                                                                                                                                                                2. Relativistic Methods
                                                                                                                                                                                                  1. Four-Component Methods
                                                                                                                                                                                                    1. Two-Component Methods
                                                                                                                                                                                                      1. Zeroth-Order Regular Approximation

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