Computational Chemistry A - Laboratory 1200-2CHOBLALZ

Students will do five selected exercises on theoretical chemistry. Possible topics include:

1) geometry optimization of molecules and/or finding potential energy surfaces; calculation and interpretation of IR spectra;

2) calculation of molecular properties, like dipole moments, ionization energy, electron affinity, atomization and dissociation energies - 2 exercises on this topic;

3) Modelling of electronic excitations (dependence of excitation energies on substituents);

4) Studying of stabilization of molecular complexes (including host-guest complexes in vacuum and in solvent) - supermolecular methods (DFT, MP2) and/or perturbational methods (SAPT);

5) Modelling of chemical reactions - reaction path, energy of the barrier;

6) Finding of entropy, calculation of reaction constants (statistical thermodynamics);

It is possible to extend topics if needed

The calculations will be performed with Gaussian and Psi4 with help of the webmo graphical interface. Some topics (statistical thermodynamics) will require basic knowledge of the wxMaxima program for symbolic manipulations