[DFTB-Plus-User] optimize_molecular_junction_geometry

[Thomas Niehaus]

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
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
>
>
-- 
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