Self-Consistent Incorporation of Generalized Born Model into RCI-LC-DFTB for Photoinduced Charge-Separated States.
The self-consistent incorporation of Generalized Born (GB) model into the restriction-based configuration interaction long-range corrected density functional tight binding (RCI-LC-DFTB) framework enables a state-specific description of solvent polarization effects in photoinduced charge-separated (CS) states. In this s...