Syllabus
Calculations leading to the finding of transit states of chemical reactions are performed in the form of suitably selected examples. Energy corrections due to limited base size (BSSE - Basis set superposition error), estimates of limit energy behavior for infinite bases (CBS - Complete basis set) are also demonstrated. Attention is also paid to the calculations of reaction and activation energies and their relation to thermodynamic potentials and kinetic quantities.
In connection with the previous practical exercises I, in this phase attention is paid to current scientific problems studied at the workplaces of the Department of Chemical Physics and Optics and other collaborating laboratories not only from the MFF.
Annotation
Excercises are devoted to better understanding and practical training in modern quantum chemical methods. The knowledge of quantum chemistry at the level of BCM050 is recommended.