| 10:10:34 AM PDT - Mon, Mar 10th 2014 |
|
Dear developers and dear community,
i am seeking for a possibility to calculate Transition Densities. It will be my aim to calculate coulombic couplings, or better, electrostatic potential fitted "transition charges" coming from the total transition density.
I have seen in the description that it should be possible to store the transition density between ground- and an excited state on a gaussian cube file.
I would be very grateful If someone could explain me how the respective procedure works.
Thank you for your help
Best regards
Alexander
|