Dear Q-Chem Developers and Users,
I am using TDDFT-1D to calculate the excited-state potential energy surfaces of some large molecules. I would like to know more about the electronic structures of the excited states.
By default, Q-Chem prints only very limited information on the electronic structure. Is there a way to print out quantities such as the rotated molecular orbitals coefficients (C~) and the TDDFT-1D eigenvectors? I could use this data to calculate the natural transition orbitals and other useful information. If not, I would like to suggest that this feature be implemented in a future release.
With best regards,
Michał Kochman