[DFTB-Plus-User] optimize_molecular_junction_geometry

[keshtan]

Dear Prof. Dr. Thomas Niehaus,


I really appreciate your reply and support.


Sincerely,

M.A.M.Keshtan
Mohammad Ali Mohammadi Keshtan

On 2025-11-03 14:50, Thomas Niehaus wrote:
> Dear M/Ms Keshatn,
> 
> you should set OrbitalResolvedSCC = True even if you are doing only
> ground state calculations.
> 
> Best regards
> 
> Thomas
> 
> Am 30.10.25 um 12:24 schrieb keshtan:
>> Dear All,
>> 
>> 
>> I am going to optimize a molecular junction with gold electrodes 
>> geometry, therefore I need to use auorg SK parameters. So, I am 
>> wondering whether I need to use the `OrbitalResolvedSCC =s` condition 
>> in my calculation and include the parameters in my hsd input file, 
>> since they mentioned in their read me file it designed to describe the 
>> optical excitations and I do not need to calculate it.
>> 
>> I really appreciate your considerations.
>> 
>> 
>> Sincerely,
>> 
>> M.A.M.Keshatn
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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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