CCL: charge transfer in the larger molecule

[Michele Pavanello <m.pavanello++rutgers.edu>]

Dear Aashish,

Can you elaborate on why can't you apply CDFT? Have you tried?

Michele

On Thu, Apr 1, 2021 at 9:30 AM Aashish Bhatt aashish.ph16221**inst.ac.in <owner-chemistry{}ccl.net> wrote:

I am using orca for the sTD-DFT calculation. I am looking at the charge transfer from one side to another side or vice versa. My system has 382 atoms and it's difficult for me to apply CDFT or Marcus theory to get charge transfer.

Is there any other way to get a charge transfer or identify the charge source?

Best Regards

Aashish