From owner-chemistry@ccl.net Fri Apr 2 08:56:01 2021 From: "Michele Pavanello m.pavanello_._rutgers.edu" To: CCL Subject: CCL: charge transfer in the larger molecule Message-Id: <-54301-210402085530-10530-Shx9bntbhqPTdUCEgjUKdg*o*server.ccl.net> X-Original-From: Michele Pavanello Content-Type: multipart/alternative; boundary="00000000000071b5f905befcdc34" Date: Fri, 2 Apr 2021 08:55:11 -0400 MIME-Version: 1.0 Sent to CCL by: Michele Pavanello [m.pavanello|,|rutgers.edu] --00000000000071b5f905befcdc34 Content-Type: text/plain; charset="UTF-8" If you decide to try CDFT again, it is now implemented in many codes. For example pyscf https://github.com/pyscf/pyscf/blob/master/examples/1-advanced/033-constrained_dft.py My group implemented it in ADF https://www.scm.com/doc/ADF/Examples/WaterDimer.html But I am surprised NWChem's CDFT gave you memory problems... Hope this helps. Best, Michele On Fri, Apr 2, 2021 at 12:29 AM Aashish Bhatt aashish.ph16221 ~~ inst.ac.in wrote: > 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 >> 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 >>> >>> --00000000000071b5f905befcdc34 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
If you decide to try CDFT again, it is now implemented in = many codes. For example pyscf=C2=A0https://github.co= m/pyscf/pyscf/blob/master/examples/1-advanced/033-constrained_dft.py=C2= =A0
My group implemented it in ADF=C2=A0https://www.scm.com/doc/ADF/Examples/Wate= rDimer.html

But I am surprised NWChem's CD= FT gave you memory problems...

Hope this helps.

Best,
Michele

On Fri, Apr 2, 2021 at = 12:29 AM Aashish Bhatt aashish.ph16221 ~~ ins= t.ac.in <owner-chemistry=-== ccl.net> wrote:
Dear Sir

I have tried with NWche= m but due 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 orca software.

Best=C2=A0regards
Aashish



On Thu, Apr 1, 2021 = at 8:54 PM Michele Pavanello m.pavanello^rutgers.edu <owner-chemistry#,#ccl.net> wrote:
=
Dear Aas= hish,

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

Michele

<= /div>
O= n 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 at= oms and it's difficult for me to apply CDFT or Marcus theory to get cha= rge transfer.
Is there any other way to get a charge transfer or identify the charge= source?
=

=
Best Reg= ards

=
Aashish= =C2=A0
--00000000000071b5f905befcdc34-- From owner-chemistry@ccl.net Fri Apr 2 10:47:01 2021 From: "Marc de Wergifosse mdewergifosse(!)thch.uni-bonn.de" To: CCL Subject: CCL: charge transfer in the larger molecule Message-Id: <-54302-210402020549-29737-lpniXhCdMNwtUyzmWHAH3g*server.ccl.net> X-Original-From: "Marc de Wergifosse" Date: Fri, 2 Apr 2021 02:05:47 -0400 Sent to CCL by: "Marc de Wergifosse" [mdewergifosse###thch.uni-bonn.de] Dear Aashish, It is possible to print charge transfer numbers with Theodore script (https://theodore-qc.sourceforge.io/) coupled to the stda program (https://github.com/grimme-lab/stda). See J. Chem. Phys. 2014, 141, 024106 and J. Chem. Phys. 2014, 141, 024107 for information about these numbers. But this is not coupled with orca. If you are interested, I can write you a small howto to show you how to do it. I could also implement this easily in stda in the future because everything is already there but for response vectors (in RespA see 10.1021/acs.jctc.0c00990). It is just a bit of rewriting for excited states. Best wishes, Marc > "Aashish Bhatt aashish.ph16221**inst.ac.in" wrote: > > 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 > >
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> > --00000000000055ab5c05bee8499a-- > >