Spin of excited states from TDDFT


Click here for full thread
Forum Regular
The reason for the errors you received is the same as was explained in the other posted that you linked. It is not possible to do TDDFT from an RODFT wave function in NWChem.

Perhaps a different level of theory (xc functional/basis set) would result in less spin contamination. Otherwise DFT just might not be an appropriate method for this particular system, all methods have their limitations.