270120 VO+UE Computational Methods of Quantum Chemistry (2011S)

Introduction to MO methods (Hartree Fock), semiempirical methods, ab initio methods, methods including correlation energy (CI, perturbation theory, density functional methods), calculation of molecular properties (geometry optimization, vibrational spectra), how to perform molecular calculations with the aid of GAUSSIAN.
Methods: Compulsory attendance, lectures and exercises
Rating: Collaboration, oral exam.
Literature: Handouts of lectures.
Goals: Introduction to the calculational methods of quantum chemistry and execution of selected examples.