From owner-chemistry@ccl.net Sat Apr 3 09:48:01 2021 From: "Aashish Bhatt aashish.ph16221+/-inst.ac.in" To: CCL Subject: CCL: charge transfer in the larger molecule Message-Id: <-54303-210403081639-10104-c0SWPCd73hqp/EANlBIc1g() server.ccl.net> X-Original-From: Aashish Bhatt Content-Type: multipart/alternative; boundary="0000000000004d08e305bf106fa5" Date: Sat, 3 Apr 2021 18:01:20 +0545 MIME-Version: 1.0 Sent to CCL by: Aashish Bhatt [aashish.ph16221(~)inst.ac.in] --0000000000004d08e305bf106fa5 Content-Type: text/plain; charset="UTF-8" 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 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="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 > > > >
gmail-nova-e-text--size-m = > > gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s > gmail-nov= > > a-e-text--color-inherit gmail-redraft-text" > style=3D"border:0px;margin:0px = > > 0px > 15px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-seri= > > f;font-size:14px;line-height:1.3">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.
class=3D"gmail-nova-e= > > -text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif > gmail-= > > nova-e-text--spacing-s gmail-nova-e-text--color-inherit > gmail-redraft-text"= > > > style=3D"border:0px;margin:0px;padding:0px;color:rgb(17,17,17);font-family= > > :Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">Is there any > other= > > way to get a charge transfer or identify the charge source?
clas= > > s=3D"gmail-nova-e-text gmail-nova-e-text--size-m > gmail-nova-e-text--family-= > > sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit > gm= > > ail-redraft-text" > style=3D"border:0px;margin:0px;padding:0px;color:rgb(17,1= > > > 7,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3"><= > > br>
gmail-no= > > va-e-text--family-sans-serif gmail-nova-e-text--spacing-s > gmail-nova-e-text= > > --color-inherit gmail-redraft-text" > style=3D"border:0px;margin:0px;padding:= > > > 0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;= > > line-height:1.3">
gmail-nova-e-tex= > > t--size-m gmail-nova-e-text--family-sans-serif > gmail-nova-e-text--spacing-s= > > gmail-nova-e-text--color-inherit gmail-redraft-text" > style=3D"border:0px;m= > > > argin:0px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-ser= > > if;font-size:14px;line-height:1.3">Best Regards
class=3D"gmail-no= > > va-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif > gm= > > ail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit > gmail-redraft-t= > > ext" > style=3D"border:0px;margin:0px;padding:0px;color:rgb(17,17,17);font-fa= > > > mily:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">
> class=3D"gmail-nova-e-text gmail-nova-e-text--size-m > gmail-nova-e-text--fa= > > mily-sans-serif gmail-nova-e-text--spacing-s > gmail-nova-e-text--color-inher= > > it gmail-redraft-text" > style=3D"border:0px;margin:0px;padding:0px;color:rgb= > > > (17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1= > > .3">Aashish=C2=A0
gmail-nova-e-text--s= > > ize-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s > gma= > > il-nova-e-text--color-inherit gmail-redraft-text" > style=3D"border:0px;margi= > > > n:0px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;f= > > ont-size:14px;line-height:1.3">
> > > > --00000000000055ab5c05bee8499a--> > > --0000000000004d08e305bf106fa5 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear sir,

Thank you for your elaborate = quick response. I have to explore this area=C2=A0 as I am a newcomer here.= =C2=A0

However, it will be very helpful if you can= provide introductory hands-on or tutorials.=C2=A0

Best=C2=A0regards

Aashish

On Fri, Apr 2, 202= 1 at 8:59 PM Marc de Wergifosse mdewergifosse(!)thch.uni-bonn.de <
Sent to CCL by: "Marc=C2=A0 de Wergifosse" [mdewergifosse###thch.un= i-bonn.de]
Dear Aashish,
It is possible to print charge transfer numbers with Theodore script
(https://theodore-qc.sourceforge.io/) coupled to the stda pr= ogram
(https://github.com/grimme-lab/stda). See J. Chem. Phys. 201= 4, 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.0c009= 90).
It is just a bit of rewriting for excited states.

Best wishes,
Marc=C2=A0

> "Aashish Bhatt aashish.ph16221**inst.ac.in"=C2=A0 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 charg= e
> transfer from one side to another side or vice versa. My system has 38= 2
> 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
> gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s gmai= l-nov=3D
> a-e-text--color-inherit gmail-redraft-text" style=3D3D"borde= r:0px;margin:0px =3D
> 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&#39;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 g= mail-=3D
> nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redraft-= text"=3D
>=C2=A0 style=3D3D"border:0px;margin:0px;padding:0px;color:rgb(17,1= 7,17);font-family=3D
> :Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">Is th= ere any other=3D
>=C2=A0 way to get a charge transfer or identify the charge source?</= div><div clas=3D
> s=3D3D"gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-t= ext--family-=3D
> sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inher= it gm=3D
> ail-redraft-text" style=3D3D"border:0px;margin:0px;padding:0= px;color:rgb(17,1=3D
> 7,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-height:1= .3"><=3D
> br></div><div class=3D3D"gmail-nova-e-text gmail-nova= -e-text--size-m gmail-no=3D
> 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;ma= rgin: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--spac= ing-s=3D
>=C2=A0 gmail-nova-e-text--color-inherit gmail-redraft-text" style= =3D3D"border:0px;m=3D
> argin:0px;padding:0px;color:rgb(17,17,17);font-family:Roboto,Arial,san= s-ser=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-ser= if gm=3D
> ail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redr= aft-t=3D
> ext" style=3D3D"border:0px;margin:0px;padding:0px;color:rgb(= 17,17,17);font-fa=3D
> mily:Roboto,Arial,sans-serif;font-size:14px;line-height:1.3">&= lt;br></div><div=3D
>=C2=A0 class=3D3D"gmail-nova-e-text gmail-nova-e-text--size-m gmai= l-nova-e-text--fa=3D
> mily-sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-= inher=3D
> it gmail-redraft-text" style=3D3D"border:0px;margin:0px;padd= ing:0px;color:rgb=3D
> (17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px;line-hei= ght:1=3D
> .3">Aashish=3DC2=3DA0</div><div class=3D3D"gmail= -nova-e-text gmail-nova-e-text--s=3D
> ize-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-= s gma=3D
> il-nova-e-text--color-inherit gmail-redraft-text" style=3D3D"= ;border:0px;margi=3D
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> ont-size:14px;line-height:1.3"><br></div></div&= gt;
>
> --00000000000055ab5c05bee8499a--
>
>



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