At the end of the courses students will be able to:
- apply of perturbation and variation methods in simple systems
- apply quantum chemical and molecular mechanics calculations for geometry optimization and study of the electronic structure of a molecule
- interpret the results of quantum chemical and molecular mechanics calculations
Course Content (Syllabus)
Approximate methods of quantum chemistry (perturbation and variation theories). Hartrtee-Fock theory. Basis sets. Population analysis. Study of potential energy hypersurface of molecules. Molecular mechanics. The tools of computational chemistry.