Simulation of electronic circular dichroism with rigid Kohn-Sham orbitals:A computational experiment

Electronic circular dichroism spectra transition energies and intensities w ere modeled using the independent particle model within the Kohn-Sham theor y. The data obtained were compared with higher level calculations and exper imental data. Since the model describes main features in the experimental s pectra qualitatively well, it is being proposed as a fast and efficient sim ulation technique for systems which cannot be dealt with by more sophistica ted computations. The best results were obtained with the common B3LYP hybr id density functional.