  In the construction of diabatic vibronic Hamiltonians for quantum dynamics in
the excited-state manifold of molecules, the coupling constants are often
extracted solely from information on the excited-state energies. Here, a new
protocol is applied to get access to the interstate vibronic coupling constants
at the time-dependent density functional theory level through the overlap
integrals between excited-state adiabatic auxiliary wavefunctions. We discuss
the advantages of such method and its potential for future applications to
address complex systems, in particular those where multiple electronic states
are energetically closely lying and interact. As examples, we apply the
protocol to the study of prototype rhenium carbonyl complexes
[Re(CO)$_3$(N,N)(L)]$^{n+}$ for which non-adiabatic quantum dynamics within the
linear vibronic coupling model and including spin-orbit coupling have been
reported recently.
