Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity

A short overview of the theoretical approach to calculate linear response properties (double perturbation properties) for molecules is given. The importance of response calculations to determine various spectroscopic parameters is outlined. The formalism covers static (time-independent) and dynamic (time-dependent) perturbations. Two areas of research where such theoretical methods are of practical importance are the computation of NMR parameters and computations of response functions that govern the optical activity of a molecule. An account of recent work by the author and collaborators based on density functional theory as applied to the computation of NMR chemical shifts and spin–spin coupling and to circular dichroism and optical rotation of metal complexes is presented. Among other topics, relativistic effects, solvent effects, and vibrational corrections are discussed.