Excited State Dipole Moments and Charges for TDDFT and QMD

[Bushra Alam]

Hello everyone,

1) I am trying to study excited state charge transfer using FSSH (Fewest Switches Surface Hopping). I have requested Mulliken populations in the input file but that seems to give the ground Mulliken and Lowdin charges. Requesting it in the TDDFT section does not give excited state charges.

Does anyone know how I can calculate excited state Mulliken or Lowdin charges for a TDDFT calculation, or any calculation that uses it (like QMD-FSSH)? Or even the excited state transition densities or orbitals/NTOs as many software plotting utilities can analyse them.

I have attached an input and output file (this is a trimmed output file as the complete output is long), for reference. Sorry about the lengthy orbitals section.

2) In the same output file, under "QMD Run Information" some Dipole Moment values are listed. These are also printed out in the xyz file. However, are these for the current excited state the system is in, or is it from the ground state DFT for that QMD step?

I would greatly appreciate any help on this. I have consulted the manual, but that didn't help with these doubts.

Thank you,

Bushra Alam