Applied Quantum Chemistry

Computational methods have become a common tool for solving chemical problems. However, a computational-chemistry program package is no black box, equally little as e.g. an NMR spectrometer. Rather, they have to be used in an educated way to provide relevant results. The course treats, from a distinct user perspective, the calculation of molecular properties starting from the underlying quantum theory. It is described how quantum chemical calculations can be used to analyze and understand chemical reactions and to interpret experimental results as e.g. IR and Raman spectra. The focus is on the "working horse" of modern quantum chemistry, density-functional theory (DFT), its strengths and weaknesses. The lectures are complemented by extensive computer exercises.