where r e and r h represent the coordinates of the excited electron and electron hole respectively, and Ψ g and Ψ i the ground and excited state wavefunctions . Additionally, excitation coefficients, atomic and molecular orbital matrices are used to compute the overlap between the one-electron transition density matrices. The excited states scoring was calculated using a script released on GitHub . A score between 0 and 1 was assigned to each of the state, and the final score was multiply by twenty for interpretability reasons.