From owner-chemistry@ccl.net Thu Apr 1 08:24:00 2021 From: "Aashish Bhatt aashish.ph16221**inst.ac.in" To: CCL Subject: CCL: charge transfer in the larger molecule Message-Id: <-54298-210401082246-3159-VSiSMRNluWGxG65AyofCDA_+_server.ccl.net> X-Original-From: Aashish Bhatt Content-Type: multipart/alternative; boundary="00000000000055ab5c05bee8499a" Date: Thu, 1 Apr 2021 17:52:24 +0530 MIME-Version: 1.0 Sent to CCL by: Aashish Bhatt [aashish.ph16221!A!inst.ac.in] --00000000000055ab5c05bee8499a Content-Type: text/plain; charset="UTF-8" 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 --00000000000055ab5c05bee8499a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I am using orca for the sTD-DFT calculati= on. I am looking at the charge transfer from one side to another side or vi= ce versa. My system has 382 atoms and it's difficult for me to apply CD= FT or Marcus theory to get charge transfer.
Is there any other= way to get a charge transfer or identify the charge source?
<= br>

Best Regards

Aashish=C2=A0

--00000000000055ab5c05bee8499a-- From owner-chemistry@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

--000000000000b58c9805bee9f820-- From owner-chemistry@ccl.net Thu Apr 1 22:33:00 2021 From: "Aashish Bhatt aashish.ph16221 ~~ inst.ac.in" To: CCL Subject: CCL: charge transfer in the larger molecule Message-Id: <-54300-210401140953-26009-TFFOtA69IGbKYDknWEsSPA*server.ccl.net> X-Original-From: Aashish Bhatt Content-Type: multipart/alternative; boundary="000000000000f69cd205beed2216" Date: Thu, 1 Apr 2021 23:39:36 +0530 MIME-Version: 1.0 Sent to CCL by: Aashish Bhatt [aashish.ph16221+*+inst.ac.in] --000000000000f69cd205beed2216 Content-Type: text/plain; charset="UTF-8" Dear Sir I have tried with NWchem but due to memory problems we could not perform this calculation. As I read the orca manual, I think the CDFT module is not implanted in orca software. Best regards Aashish On Thu, Apr 1, 2021 at 8:54 PM Michele Pavanello m.pavanello^rutgers.edu < owner-chemistry*ccl.net> wrote: > 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(a)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 >> >> --000000000000f69cd205beed2216 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Sir

I have tried with NWchem but d= ue to memory=C2=A0problems we could not perform this calculation.
As I read the orca manual, I think the CDFT module is not implanted in orc= a software.

Best=C2=A0regards

=
Aashish



On Thu, Apr 1, 2021 at 8:54= PM Michele Pavanello m.pavanello^rutgers.ed= u <owner-chemistry*ccl.ne= t> wrote:
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 aashi= sh.ph16221**inst.ac.in = <owner-ch= emistry(a)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 ve= rsa. 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 transf= er or identify the charge source?


Best Regards

Aashish=C2=A0

--000000000000f69cd205beed2216--