DFT spin–orbit coupling between singlet and triplet excited states: A case of psoralen compounds

We present a computational protocol in which our method is used to compute spin–orbit (SO) matrix elements on time-dependent-density functional theory (TD-DFT). These SO contributions, computed employing our SO program package, MolSOC, have been expressed, in turn, in terms of weighted coefficients and SO matrix elements between singlet and triplet wave functions arising from a given one-electron transition. The protocol has been applied to study psoralen compound and its derivatives obtained from the replacement of one oxygen with sulfur or selenium. The obtained results have been compared with those reported in literature.