Chiroptical properties from time-dependent density functional theory. II: Optical rotations of small to medium sized organic molecules

An report on the implementation for the computation of optical rotations within the Amsterdam Density Functional program package was presented. The code was based on time-dependent density functional response theory. Optical rotations of small to medium sized organic molecules were calculated. It was demonstrated that density functional computations could be employed to assist with the solution of stereochemical problems where the specific rotaions of the species were not small and the structures were not rigid. The results obtained using nonhybrid functionals were comparable with the B3LYP hybrid functionals.