In this work, we study G-octet-metal ion complexes which act as models for the G-quadruplex supramolecular arrangement within DNA. We used DFT based molecular dynamics (BLYP-D3/DZVP+PW+GTH) for configuration sampling purposes and calculated electronic excitations to initially populated (Franck-Condon) states. To capture charge transfer content of the excited states, we used descriptors who rely on the analysis of the one-electron transition density matrix acquired from the TDDFT calculation (CAM-B3LYP/6-31G(d))
