Topics
Lectures 1. Basics of Quantum theory
Lectures 2. Basics of Quantum chemistry
Lectures 3. Hartree-Fock, LCAO, Basis sets
Lectures 4. Correlation energy
Lectures 5. DFT
Lectures 6. Geometry optimization and transition state search
Lectures 7. Semiempirical methods, Force fields, QM/MM
Lectures 8. Calculation of properties: Vibrational spectra, NMR, Solvent effects
Lectures 9. Analysis of the electronic structure: NBO, QTAIM
Lectures 10. Analysis of the electronic structure: EDA-NOCV
Software
The state-of-the-art program package ORCA, which is an ab initio, DFT and semiempirical SCF-MO package developed by the group of Prof. Frank Neese at the Max-Planck-Institute for Kohlenforschung in Mülheim/Ruhr (https://onlinelibrary.wiley.com/doi/full/10.1002/wcms.1327) will be used. The program is available free of charge and it is widely used in academic research. The use of ORCA for research in computational chemistry ensures that the participants can continue using the program after returning home without facing the problem of paying heavy license fees.
Hardware
One laptop will be provided to each selected participant.
Schedule
List of resource persons
1. Gernot Frenking, Professor Emeritus at the Philipps-Universität Marburg, Germany
2. Robert Berger, Professor at the Philipps-Universität Marburg, Germany
3. Ralf Tonner, Junior Group Leader at the Philipps-Universität Marburg, Germany
4. Patrick Bultinck, Professor at the University Gent, Belgium
5. Beate Paulus, Professor at the Freie Universität Berlin, Germany
6. Guntram Rauhut, Professor at the Universität Stuttgart, Germany
7. Hendrik Zipse. Professor at the Ludwig-Maximilians-Universität München, Germany
8. Max Holthausen, Professor at the Universität Frankfurt, Germany
9. Paul Jerabek, Mülheim, Junior Scientist at the Max-Planck-Institut für Kohlenforschung Mülheim/Ruhr, Germany
10. Christian Mück-Lichtenfeld, Academic Scientist at the Universität Münster, Germany
11. Thomas Reuter, Marburg, IT technician at the Theoretical Chemistry Group of the Philipps-Universität Marburg, Germany
12. Lydia Rhyman, Junior Scientist at the University of Mauritius, Mauritius
13. Ponnadurai Ramasami, Professor at the University of Mauritius, Mauritius
