Multiwfn forum

To whom it concerns,

At this moment, I would like to obtain transition dipole moment between two excited states and electron dipole moment of two states by mwfn. It could be simply  achieved by opening .fchk file via mwfn and undergo 18 and 5 options.

However, I found that Gaussian at TDDFT level of theory calculates transition dipole moment based on relaxed density, which is a functional derivative of the energy with  respect to an external one-particle potential, requiring the solution of so-called 'Z vector equations'. On the contrary, mwfn obtain transition dipole moment by unrelaxed density which can be calculated by direct integration of approximate wavefunction. Basically, relaxed density is generally considered to be more appropriate in calculating molecular properties.

So may I directly calculate such information of two excited states by mwfn employing relaxed density?