1. 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. Ab initio methods of electronic structure
4.1. The Hartree-Fock approximation. Restricted and unrestricted WF
4.2. Electron Correlation: dynamical and static correlation
4.3. Configuration Interaction: Brillouin Principle. Truncated CI. Full-CI. Size consistency
4.4. Moller-Plesset Perturbation Theory.
4.5. Coupled-Cluster theory
4.6. Multiconfigurational SCF and multireference methods.
5. Density functional theory
5.1. Hohenberg–Kohn principles
5.2. Kohn-Sham DFT
5.3. “Classical” exchange-correlation functionals: The Jacob’s Ladder
5.4. Hybrid functionals and the adiabatic connection
5.5. Long-range corrected functionals and dispersion corrections
6. General performance overview of ab initio and DFT methods.
The final exam and the moodle test can be retaken. It will be evaluated the degree of understanding of the concepts and theories, the connection between the theories and practical applications, and the ability of solving new problems.
The "exercise solving" activities will be coevaluated by the students of the group (peer evaluation) and the professor.
Criteris específics de la nota «No Presentat»:
A "Not presented" mark will only be considered if the student has not carried out any of the evaluation activities.
An exam to evaluate the understanding of the most relevant concepts in the course by means of questions of both the theoretical foundations and practical application. This exam can be retaken. The student must get a minimum mark of 5.0
Requisits mínims per aprovar:
Minimum mark to pass taking into account all evaluation activities is 5.0. The student must get a minimum mark of 3.5 for final exam in order for the activities to be considered in the final global evaluation mark.