Thus, more general approaches are desirable that make no assumptions about the intrinsic electronic structure of the system. Given the size of the chromophores involved in real applications, the most promising approach is based on TDDFT-PBC methods combined with fast and reliable conformational search algorithms. In this work, we outline what the required quantities to be calculated are and the corresponding challenges. Much progress has been done in the past 10-20 years for these types of methods and most pieces are now available that can be extended and properly combined for the simulation of ECD and CPL spectra. Once software is developed that is sufficiently robust and efficient, simulations will provide invaluable insight and guidance for the rational design of optically active materials.