From owner-chemistry:~at~:ccl.net Thu Apr 1 10:25:00 2021 From: "Michele Pavanello m.pavanello^rutgers.edu" To: CCL Subject: CCL: charge transfer in the larger molecule Message-Id: <-54299-210401102318-12274-9pM+WR8BOeLJOLKh6eneBw[a]server.ccl.net> X-Original-From: Michele Pavanello Content-Type: multipart/alternative; boundary="000000000000b58c9805bee9f820" Date: Thu, 1 Apr 2021 10:23:02 -0400 MIME-Version: 1.0 Sent to CCL by: Michele Pavanello [m.pavanello(0)rutgers.edu] --000000000000b58c9805bee9f820 Content-Type: text/plain; charset="UTF-8" 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 > > --000000000000b58c9805bee9f820 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Aashish,

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

Michele<= br>


On Thu, Apr 1, 2021 at 9:30 AM Aashish Bhatt aashis= h.ph16221**inst.ac.in <owner-chemistry{}ccl.net> wrote:
I am using o= rca for the sTD-DFT calculation. I am looking at the charge transfer from o= ne 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 an= y other way to get a charge transfer or identify the charge source?


Best Regards

Aashish=C2=A0

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