Le 3 avr. 2021 =C3=A0 14:16, Aashish Bhatt = aashish.ph16221+/-inst.ac.in = <owner-chemistry _ ccl.net> a =C3=A9crit :

Dear sir,

Thank you for your elaborate quick response. I have to = explore this area as I am a newcomer here.

However, it will be very = helpful if you can provide introductory hands-on or = tutorials.

Best regards

Aashish

On Fri, Apr = 2, 2021 at 8:59 PM Marc de Wergifosse mdewergifosse(!)thch.uni-bonn.de <owner-chemistry%%ccl.net> wrote:

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=3D"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=3D"UTF-8"
> Content-Transfer-Encoding: quoted-printable
>
> <div dir=3D3D"ltr"><div class=3D3D"gmail-nova-e-text = gmail-nova-e-text--size-m =3D
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> 0px = 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-seri=3D=
> f;font-size:14px;line-height:1.3">I am using orca for the = sTD-DFT calculati=3D
> on. I am looking at the charge transfer from one side to another = side or vi=3D
> ce versa. My system has 382 atoms and it's difficult for me = to apply CD=3D
> FT or Marcus theory to get charge transfer.</div><div = class=3D3D"gmail-nova-e=3D
> -text gmail-nova-e-text--size-m = gmail-nova-e-text--family-sans-serif gmail-=3D
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> :Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">Is = there any other=3D
> way to get a charge transfer or identify the charge = source?</div><div clas=3D
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> sans-serif gmail-nova-e-text--spacing-s = gmail-nova-e-text--color-inherit gm=3D
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> va-e-text--family-sans-serif gmail-nova-e-text--spacing-s = gmail-nova-e-text=3D
> --color-inherit gmail-redraft-text" = style=3D3D"border:0px;margin:0px;padding:=3D
> = 0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px= ;=3D
> line-height:1.3"><br></div><div = class=3D3D"gmail-nova-e-text gmail-nova-e-tex=3D
> t--size-m gmail-nova-e-text--family-sans-serif = gmail-nova-e-text--spacing-s=3D
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> = argin:0px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-se= r=3D
> if;font-size:14px;line-height:1.3">Best = Regards</div><div class=3D3D"gmail-no=3D
> va-e-text gmail-nova-e-text--size-m = gmail-nova-e-text--family-sans-serif gm=3D
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> = mily:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3"><br>= </div><div=3D
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>
> --00000000000055ab5c05bee8499a--
>
>

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