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