Electronic structure calculations using density functional theory (DFT)

(Bililign, Gdanitz, Wedderburn, Taddele)

A graduate (Kevin Wedderburn) and an undergraduate student (Sewyalew Taddele) are being educated in performing geometry optimizations of molecules on DFT level of theory. These calculations will also allow obtaining atomic charges from a fit to the electrostatic potential, which is a standard procedure and which is mandatory for accurate force fields. Kevin Wedderburn defended his MS thesis in June 2004. The title of his thesis is Density functional theory studies of transition metal-ion benzene complexes Mfn+ (M=First-Row Transition Metals, Φ= C6H6, n=1, 2).