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

Tue Jul 22 15:15:45 CEST 2025

Hello,

"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. "

Okay, thank you so much for those pointers, I appreciate it!

Very best,
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 22, 2025 03:29
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] [External] Re: Electronic Coupling

You don't often get email from thomas.niehaus at univ-lyon1.fr. Learn why this is important<https://aka.ms/LearnAboutSenderIdentification>

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><mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Thomas Niehaus <thomas.niehaus at univ-lyon1.fr><mailto:thomas.niehaus at univ-lyon1.fr>
Sent: Tuesday, July 15, 2025 08:58
To: dftb-plus-user at mailman.zfn.uni-bremen.de<mailto:dftb-plus-user at mailman.zfn.uni-bremen.de> <dftb-plus-user at mailman.zfn.uni-bremen.de><mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [External] Re: [DFTB-Plus-User] Electronic Coupling

You don't often get email from thomas.niehaus at univ-lyon1.fr<mailto:thomas.niehaus at univ-lyon1.fr>. Learn why this is important<https://mailinblack.univ-lyon1.fr/securelink/?url=https://aka.ms&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL2FrYS5tcy9MZWFybkFib3V0U2VuZGVySWRlbnRpZmljYXRpb24iLCJ0b2tlbiI6ImdBQUFBQUJvZm1ZWDNiTkwwVHBiRGpiS0dzQ2tvbTQwcWRLNWxFZFh3ZVUxeHR1V01NRGVqLVhyUWdNWk1oLXVGdFNmV2dCSElXU1dXdmhZYldFTkc2UVNYa0dQS3J4UmtXM0huQlBHV1RCc3hXVVBUdUlmSVpCZXJFMnlRbTVYOGtNMGRPYzIyRUtsaUZYSFVOczZaQ0JiZVRKM3U1eTBDUGZGNFJqc1FrS0ZZUmQ2bVR6QmFNUVZnY3U3Y3hYYjc3RG9XY1hub1h0TWRScDRPZHZjWVZSY09tc2dxc081T0NTZTZZS3Ztdjh6YkExdmhxcWpkMENYOFVRVHJVTlJ4V01oelZ6WlZTNnhjX2dtLVVOeWFPU2dmcjhVWFhYdFIxVkpLb204eVR6TEZyUENubldqcDhiN1BzV1JZTWdSM2FyNDZNUS13QWJHIn0=>

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<mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
https://MailInBlack.univ-lyon1.fr/securelink/?url=https://mailman.zfn.uni-bremen.de&key=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<https://mailinblack.univ-lyon1.fr/securelink/?url=https://mailinblack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL21haWxpbmJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_dXJsPWh0dHBzOi8vbWFpbG1hbi56Zm4udW5pLWJyZW1lbi5kZSZrZXk9ZXlKc1lXNW5Jam9pUmxJaUxDSjFjbXdpT2lKb2RIUndjem92TDIxaGFXeHRZVzR1ZW1adUxuVnVhUzFpY21WdFpXNHVaR1V2WTJkcExXSnBiaTl0WVdsc2JXRnVMMnhwYzNScGJtWnZMMlJtZEdJdGNHeDFjeTExYzJWeUlpd2lkRzlyWlc0aU9pSm5RVUZCUVVGQ2IyUldRMU5IZURSME5rUjBTVmQ1TVZoR05rZEVSR1U0YlRkSFIwOVBTbmRuU1hWS1NuSnVSV3R4UWtka2JHSndTVkZ1U2xJM2QwSnhXR2M0ZVZVeFNtdEJkazV2V0dKeFZrTjNhVFJtWjFwU1RWTlVSM3BsUlZCdGFqVnVhamxFU0hCaFZHWXRjR0oyU3pOcWRqTjVMVEppYUZaRVVGRnRWRTFEU0hVNFdVNVRTRWh0UTJaak1YSnVaemRtTVZaMmRtaFdibFU1TlhZMExYVmphbEJpVnkxNFpETmFUVVJrTmtvMmRHTjRia0ZVTFdRNFZVMUpNWFpyYUV3M2IxQlJMVnBqWmxVMFIxUXdWRlV5WWtoUVpsTnlXV2h2U2s5Q1NHNUdTSEp4TVdvM1RscFZaRmcyV1Zock1ESlVkMUprWDJNeFZsQmxjRlJ3VUV0WFkybFJTa2QzZWxGeGNEZHpYMHh2WTFKeGNIUndNSGxxWDB0bVdUYzBWRFl5ZEdOZlZHTjJaM1JHTjBVelpqSXlTVVZWTUY4dExXYzJSRTQ1YzNCSE1DMXVOVmxKVm5OT01pSjkiLCJ0b2tlbiI6ImdBQUFBQUJvZm1ZWE5veTJJVjhVbmQ2RG1IaTdQX0NxelJ6NUNuakRTYk9sVG1qZ01CWEdkdC1DQl9yMHdPTWdrT1ZHUjZiVjhKMnVZeGloS295SFNlMWpQT2xnTl9lRHJ5aDlyOU12OHM3YjRMUWxMamFmWFVIVm94blNFWDNrRG5fLVJQRDJKTU43R2xKQ2J0QVhXcnU0QUJwYmJZUHBkUnJoQnJYVUZDeGhIb2F0Y20xVzJ4SkVwc1VhX1RWY1ZFaUlfdG1uWnd6Y1BnVEVLZ25CU1NZSDRkYXdXbVo2SU1KLVA4S0Zfelc1aGplRWpMeWFrdDA4TDNKbmV3R2JrNEVQcXoyTmVPMWRMeFUwNWNqZko4T3VFT04xZkVqdFZKeVVZbklvQ251YXZPMWM5NmVSMjUycjZZZlUtZllPcHctTDZFQ01IWUtDIn0=>

--
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<https://mailinblack.univ-lyon1.fr/securelink/?url=http://ilm-perso.univ-lyon1.fr&key=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>
Lab: http://ilm.univ-lyon1.fr<https://mailinblack.univ-lyon1.fr/securelink/?url=http://ilm.univ-lyon1.fr&key=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>

_______________________________________________
DFTB-Plus-User mailing list
DFTB-Plus-User at mailman.zfn.uni-bremen.de<mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
https://MailInBlack.univ-lyon1.fr/securelink/?url=https://mailman.zfn.uni-bremen.de&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL21haWxtYW4uemZuLnVuaS1icmVtZW4uZGUvY2dpLWJpbi9tYWlsbWFuL2xpc3RpbmZvL2RmdGItcGx1cy11c2VyIiwidG9rZW4iOiJnQUFBQUFCb2ZtWVhlbGpxcktlTW1VSnFWZml0ZmEyOEZzdDVETFNTY2Rlb2VDUVhRYnBvdjR3SEY5YWp0aEFyOUQyUGozNzlxNjJJbFVzeUpQYk1OVFFCOU9YSW41NWhxd1BWZzZ0QWw0clA5MEp2aUpaZUt4WjZaeTZzRWtUU0tSSlFrWGV1NGtSX3Q5NmlhcnBLQnNuQkhMZzJuTEo4ZFZVTThlQWo4RWFpX2pmOUZTeW9oNUpPVURBSV8wSlBpVjU3YXRodk8tTXNjLURucng5UnNESkg5Uk1COUpZY1pNajhNWGhpcm9OV0ZoeVR1UVJheUhMWVR1RkVkdENqNENORThHM1VvdkNIOTluVy1mdVlYbmNkdU1VRXlEUk1YTVc2MnlFNHFXUF8tQzJiU21OZC1VS0M1SktpVjAzY3g3dDlEQWRWX0JDZyJ9<https://mailinblack.univ-lyon1.fr/securelink/?url=https://mailman.zfn.uni-bremen.de&key=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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<http://ilm.univ-lyon1.fr/>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20250722/4ae0ef46/attachment-0001.htm>