[DFTB-Plus-User] Electronic Coupling

[Thomas Niehaus]

Hello Bushra,

On 7/14/25 20:46, Alam, Bushra wrote:
> Hello,
>
> I am a fairly new user of DFTB+ and was going through some of the 
> "recipes"/tutorials from github. I had 2 questions:
>
> 1.
>     The sample input files for excited state (linear response)
>     calculations do not use DFTB3, but can we do that? I want to do
>     use the 3ob-3-1 parameter sets whereas for these calculations I
>     have to use mio-1-1.
>
It is currently not possible to combine 3rd order calculations for the 
ground state with linear response. 3rd vs 2nd order should influence 
excited states little. You can turn off 3Order and use 3ob-3-1 
parameters to get excited states. The accuracy of 3ob-3-1 for excited 
states was never tested as far as I know. So it would be good to do some 
validation.
>
> 1.
>
>
> 2.
>     Can one calculate eletronic couplings with DFTB+? For example
>     LUMO-LUMO couplings between 2 molecules? I am interested in
>     studying charge-transfer.
>
Yes, in the usual way (-> HOMO splitting of dimer).


Best regards

Thomas



> 1.
>
>
>
>
>
> Thank you,
> Bushra Alam, Ph.D.
> Postdoctoral Fellow | Fang Liu Lab
> Dept. of Chemistry | Emory University
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://MailInBlack.univ-lyon1.fr/securelink/?url=https://mailman.zfn.uni-bremen.de&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL21haWxtYW4uemZuLnVuaS1icmVtZW4uZGUvY2dpLWJpbi9tYWlsbWFuL2xpc3RpbmZvL2RmdGItcGx1cy11c2VyIiwidG9rZW4iOiJnQUFBQUFCb2RWQ1NHeDR0NkR0SVd5MVhGNkdERGU4bTdHR09PSndnSXVKSnJuRWtxQkdkbGJwSVFuSlI3d0JxWGc4eVUxSmtBdk5vWGJxVkN3aTRmZ1pSTVNUR3plRVBtajVuajlESHBhVGYtcGJ2SzNqdjN5LTJiaFZEUFFtVE1DSHU4WU5TSEhtQ2ZjMXJuZzdmMVZ2dmhWblU5NXY0LXVjalBiVy14ZDNaTURkNko2dGN4bkFULWQ4VU1JMXZraEw3b1BRLVpjZlU0R1QwVFUyYkhQZlNyWWhvSk9CSG5GSHJxMWo3TlpVZFg2WVhrMDJUd1JkX2MxVlBlcFRwUEtXY2lRSkd3elFxcDdzX0xvY1JxcHRwMHlqX0tmWTc0VDYydGNfVGN2Z3RGN0UzZjIySUVVMF8tLWc2RE45c3BHMC1uNVlJVnNOMiJ9

-- 
Prof. Dr. Thomas Niehaus
Institut Lumière Matière
UMR5306 CNRS
Université Claude Bernard Lyon 1
Domaine Scientifique de La Doua
10 rue Ada Byron
69622 Villeurbanne CEDEX, France
--
Office: Brillouin building, 4th floor, room 006
Tel: +33 472 431 571
Home page:http://ilm-perso.univ-lyon1.fr/~tniehaus
Lab:http://ilm.univ-lyon1.fr
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20250715/a1b493c5/attachment.htm>