In order to obtain a reasonable sampling of the FCP conformations, a 1.1 ns DFTB/AMBER MD simulation was carried out. The last 1 ns trajectory was used to extract a total of 10,000 frames for the excitation energy calculations. The QM/MM MD simulations were performed within the interfaces of the DFTB+ and GROMACS packages. Subsequently, the TD-LC- This treatment removes artifacts in the non-periodic excited state calculations during the trajectory analysis . As a result of the excited state calculations along the trajectory, one obtains the Q y excitation energy fluctuations from which the excitation energy distributions also known as DOS can be determined.