Outlook

Abstract

As already pointed out in the introduction, the major objective of this thesis is the investigation of methods and approaches for the calculation of the entropy on the basis of well-established quantum mechanical models such as Kohn–Sham density functional theory and Møller–Plesset perturbation theory, i.e., on the basis of the first principles of quantum mechanics. In contrast to “mechanical” properties like e.g. the dipole moment, the entropy is a thermodynamic property and therefore not in direct reach of the methods routinely applied in quantum chemistry.