Quantum Chemistry

  1. Computational Quantum Chemistry
    1. Basis Sets
      1. Atomic Orbital Basis Functions
        1. Slater-Type Orbitals
          1. Gaussian-Type Orbitals
            1. Advantages and Disadvantages
            2. Basis Set Types
              1. Minimal Basis Sets
                1. Split-Valence Basis Sets
                  1. Polarization Functions
                    1. Diffuse Functions
                    2. Standard Basis Sets
                      1. Pople Basis Sets
                        1. Dunning Basis Sets
                          1. Correlation-Consistent Sets
                          2. Basis Set Superposition Error
                            1. Counterpoise Correction
                              1. Basis Set Limit
                            2. Hartree-Fock Theory
                              1. Self-Consistent Field Method
                                1. Variational Principle
                                  1. Fock Operator
                                    1. SCF Procedure
                                    2. Restricted and Unrestricted HF
                                      1. Closed-Shell Systems
                                        1. Open-Shell Systems
                                          1. Spin Contamination
                                          2. Hartree-Fock Limit
                                            1. Correlation Energy
                                              1. Limitations of HF Theory
                                              2. Koopmans' Theorem
                                                1. Ionization Potentials
                                                  1. Electron Affinities
                                                    1. Approximations
                                                  2. Electron Correlation Methods
                                                    1. Configuration Interaction
                                                      1. Excited Determinants
                                                        1. CI Singles and Doubles
                                                          1. Full CI
                                                            1. Size Consistency
                                                            2. Møller-Plesset Perturbation Theory
                                                              1. MP2 Theory
                                                                1. Higher-Order Corrections
                                                                  1. Convergence Issues
                                                                  2. Coupled Cluster Theory
                                                                    1. Exponential Ansatz
                                                                      1. CCSD and CCSD(T)
                                                                        1. Size Extensivity
                                                                        2. Multi-Reference Methods
                                                                          1. CASSCF
                                                                            1. MRCI
                                                                              1. Complete Active Space
                                                                            2. Density Functional Theory
                                                                              1. Theoretical Foundation
                                                                                1. Hohenberg-Kohn Theorems
                                                                                  1. Kohn-Sham Equations
                                                                                    1. Exchange-Correlation Functional
                                                                                    2. Functional Approximations
                                                                                      1. Local Density Approximation
                                                                                        1. Generalized Gradient Approximation
                                                                                          1. Hybrid Functionals
                                                                                            1. Meta-GGA Functionals
                                                                                            2. DFT Applications and Limitations
                                                                                              1. Computational Efficiency
                                                                                                1. Dispersion Interactions
                                                                                                  1. Self-Interaction Error

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                                                                                              7. Molecular Symmetry

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                                                                                              9. Spectroscopy and Molecular Properties