Computational Theoretical Chemistry (optional obligatory course)
Advanced ab initio Electron Correlation Methods: size consistency and size extensivity, multi-configurational self-consistent field, multi-reference configuration interaction, Møller-Plesset perturbation theory, coupled cluster methods, connections between coupled cluster, configuration interaction and perturbation theory.
Relativistic Methods; Wave Function Analysis; Molecular Properties.
Molecular Dynamics Simulation Methods: molecular dynamics using simple models, adiabatic and nonadiabatic molecular dynamics "on the fly", setting up and running a molecular dynamics simulation, time-dependent properties, molecular dynamics at constant temperature and pressure, conformational changes from molecular dynamics simulations.
Simulations of Observables: femtosecond-pump-probe signals, tailored laser fields.
Computer Simulation Methods; Conformational Analysis, Protein Structure Prediction, Design of New Molecules Using Molecular Modelling (Chemoinformatics).
Examples of Applications in Different Fields (Practical training in Computer Pool)
General textbooks:
F. Jensen,
"Introduction to Computational Chemistry", Wiley & Sons Ltd
1999.
A. R. Leach, "Molecular Modelling Principles and Applications", Second
Edition 2001, Prentice Hall, Pearson Education Limited.