A two-hours lecture in the framework of the lecture course: Computational methods in Meso-Bio-Nano Science (led by Prof. Andrey Solov'yov) organized for the members of the Meso-Bio-Nano Science group at the Frankfurt Institute for Advanced Studies (FIAS). The focus of the lecture was to present an overview of theoretical methods used to study multiatomic molecular systems on <i>ab initio</i> level of theory. The lecture included an overview of modern quantum chemistry codes (e.g. Gaussian 09 and Firefly) with concrete examples how to prepare job files for simulations, and to analyze output results.
Frankfurt Institute for Advanced Studies, Frankfurt am Main, Germany