My lowest excited state is of a charge transfer character and shows no emission. But there is still some emission from the locally excited state which is slightly higher in energy. How can I predict this energy?
I know how to do it for the first excited state, or I think I know:
TD-DFT optimization of the structure and then single point TD-DFT energy calculation. But how do I switch to the second excited state?
Just to let you know: I am actually not a theoretician so if it difficult then I give up.
Regards,
Dumitru.