[Wien] Beween non spin polarized and spin polarized calculations

[Laurence Marks]

Without more information it is hard to say anything. Try MSEC3?

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Nov 20, 2019, 07:41 djamel slamnia <djamel4009 at yahoo.fr> wrote:

> i'm  using hf hybrid functional i tryed to do minimisation MSR1 but i cant
> get convergence
> what is the solution in your opinion ??   thank in advance
>
> Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad <
> abde.reggad at gmail.com> a écrit :
>
>
> Thanks xavier for the interesting article and useful information
>
> My new question is : what's the relationship between the unpaired
> electrons and the orbital contribution. I think that the unpaired electrons
> are always related to the spin contribution.
>
> Best regards
>
> --
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> Algeria
> Tel: +213(0)561861963 - Algeria
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