KFC/QCH Quantum Chemistry

Lecturer: Petr Jurečka
Lecture: 3 hours/week
Credits: 3
Winter semester
Form of course completion: exam

Theoretical concepts and mathematical machinery of quantum mechanics are briefly mentioned. Detailed attention is paid to understanding of applicability, limitations and strengths of the basic and advanced methods of quantum chemistry both in vacuo and in the condensed phase. Wide range of problems is discussed, starting with obligatory Hartree-Fock approximation and basis sets, through the correlation energy, perturbation methods, coupled clusters, methods for excited states and density functional theory, to continuum solvation and QM/MM models. Students will learn basics of operation common QCH software.

It is expected that the students have already been taught basics of chemical structure, structure of atom, molecular spectroscopy and calculus. It is also recommended to attend the course of "Molecular modelling".