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.
TDDFT analytical nuclear gradient/hessian for meta-GGAs were not supported until Q-Chem 5.3 (You can find from Q-Chem webpage: Q-Chem 5.3 Highlights | Q-Chem). There are some special functionals: for TPSS and SCAN, TDDFT analytical gradient is supported in 5.3, but hessian is not supported.