Dear colleagues,
Hello.
I am trying to calculate analytical nuclear gradients of excited state energies with TDDFT and TDA.
I confirmed that it is possible for b3lyp, but not for m062x (numerical gradient calculation activated).
Is there a list of functionals that supports the calculation of analytical nuclear gradients of excited state energies with TDDFT and TDA?
I am using Q-Chem 4.2 so I looked up the 4.2 user manual, but I couldn’t find such list or relavant explanation.
Thank you in advance!