Simulation of Electronic Circular Dichroism with Rigid Kohn−Sham Orbitals: A Computational Experiment
Electronic circular dichroism spectra transition energies and intensities were modeled using the independent particle model within the Kohn?Sham theory. The data obtained were compared with higher level calculations and experimental data. Since the model describes main features in the experimental spectra qualitatively well, it is being proposed as a fast and efficient simulation technique for systems which cannot be dealt with by more sophisticated computations. The best results were obtained with the common B3LYP hybrid density functional.