Computational Quantum Chemistry
A 16-module path through computational quantum chemistry, in study order from foundations to the frontier.
Modules
- The Molecular Electronic Hamiltonian and Born-Oppenheimer Approximation
- The Hartree Product and Independent Electrons
- Antisymmetry and the Slater Determinant
- The Hartree-Fock Energy and Fock Operator
- The Self-Consistent-Field Procedure
- The Roothaan-Hall Equations
- Basis Sets: Slater vs Gaussian Functions
- Minimal and Split-Valence Basis Sets
- Polarization and Diffuse Functions
- Electron Correlation and the Correlation Energy
- Configuration Interaction
- Moller-Plesset Perturbation Theory (MP2)
- Coupled Cluster Theory
- Density Functional Theory and the Kohn-Sham Equations
- Exchange-Correlation Functionals
- Choosing a Computational Method and Potential Energy Surfaces