[DFTB-Plus-User] [External] Re: Electronic Coupling

Tue Jul 22 09:29:44 CEST 2025

Hello,


On 7/21/25 18:08, Alam, Bushra wrote:
> Hello,
>
> Thank you for the response.
>
> /"It is currently not possible to combine 3rd order calculations for 
> the ground state with linear response. 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."/
> /
> /
>   I did indeed try using the 3ob-3-1 parameter set for excited states, 
> and the spectrum was erroneous. So I will just continue to use the 
> mio-1-1 parameter set.
>
> /"Yes, one calculate eletronic couplings in the usual way (-> HOMO 
> splitting of dimer)."/
> By this do you mean that we need to use the ADF suite, or can this be 
> done using the DFTB+ code by itself? I couldn't find it in the user 
> manual, or recipes.
>
This can be done in any code. Build a dimer of the molecule in question. 
The two HOMOs of the monomers will split due to the interaction. The 
interaction can be read off from the energy difference. I would suggest 
to scan the literature a bit.

Best regards


Thomas


> Thank you very much,
> Bushra Alam, Ph.D.
> Postdoctoral Fellow | Fang Liu Lab
> Dept. of Chemistry | Emory University
> ------------------------------------------------------------------------
> *From:* DFTB-Plus-User 
> <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Thomas 
> Niehaus <thomas.niehaus at univ-lyon1.fr>
> *Sent:* Tuesday, July 15, 2025 08:58
> *To:* dftb-plus-user at mailman.zfn.uni-bremen.de 
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Subject:* [External] Re: [DFTB-Plus-User] Electronic Coupling
>
> 	
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> 	
>
> 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
>>
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> -- 
> 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
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-- 
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
  

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