Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of SÂ >Â 1/2 molecules

► ZFS and MCD calculated with DFT are combined. ► Influence of ZFS on the MCD spectra of group 15 hydrides analyzed. ► Absorption and MCD spectra of Fe-EDTA-peroxide complex calculated. ► ZFS does not appear to influence MCD spectra qualitatively. ► Quantitative effects are present and difficult to model.