Dear developers,
I am using unrestricted TDDFT (unrestricted=1, RPA=2) to calculate CT states with Q-Chem 6.0.2. But there is no <S^2> value printing out in the ouput so it is hard to identify which state is singlet or triplet. I am wondering if there is a way to print out <S^2> value in this situation?
This has not been coded. You could put in a feature request with Q-Chem.