1. PART I (Lectures)
Theoretical, Computational and Quantum Chemistry
1.1. What can be modelled and to which accuracy
1.2. Molecular Mechanics vs WaveFunction methods
2. Elementary Quantum Chemistry
2.1. The molecular Hamiltonian and the Born-Oppenheimer approximation
2.2. Electronic and Nuclear Schrödinger equations
2.3. Variational Principle and Perturbation Theory.
3. Molecular Orbital Theory
3.1. The LCAO-MO approximation and the Secular equation
3.2. Electron Spin and Antisymmetry Principle
3.3. Many-electron Wave Functions: Hartree-product and Slater Determinant
4. Basis sets
4.1. Diffuse and polarization functions
4.2. Correlation-consistent basis sets. Extrapolation to the complete basis limit
4.3. Effective core potentials
4.4. Alternative approaches: Plane-waves.
5. Ab initio methods of electronic structure
5.1. The Hartree-Fock approximation. Restricted and unrestricted WF
5.2. Electron Correlation: dynamical and static correlation
5.3. Configuration Interaction: Brillouin Principle. Truncated CI. Full-CI. Size consistency
5.4. Moller-Plesset Perturbation Theory.
5.5. Coupled-Cluster theory
5.6. Multiconfigurational SCF and multireference methods.
6. Density functional theory
6.1. Hohenberg–Kohn principles
6.2. Kohn-Sham DFT
6.3. “Classical” exchange-correlation functionals: The Jacob’s Ladder
6.4. Hybrid functionals and the adiabatic connection
6.5. Long-range corrected functionals and dispersion corrections
7. General performance overview of ab initio and DFT methods.
8. PART II (Computer Lab) Computers in Chemistry
8.1. Basics of Linux/Unix. Usage of computer clusters
8.2. Software for electronic structure calculations
8.3. Visualization software and other applications
9. Practical aspects of electronic structure calculations
9.1. Molecule specification: Coordinate systems, Z-matrix
9.2. Single-point energy calculations
9.3. Gradient optimization calculations
9.4. Vibrational frequency analysis. Thermochemistry