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 <djamel4...@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.reg...@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
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=5IXGNoYstm9prVqgo2trbZZMYSC-jY4o4AO8lNJJj90&s=JxGk62PGBVXB7_kqUQI2J9m3mFvNVWcPDOaVcQA03Sc&e=>
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=5IXGNoYstm9prVqgo2trbZZMYSC-jY4o4AO8lNJJj90&s=LbyDnNw02GEt1CHZl8i9NQsLLTdl3Z5jM5DBeWmouhY&e=>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=5IXGNoYstm9prVqgo2trbZZMYSC-jY4o4AO8lNJJj90&s=JxGk62PGBVXB7_kqUQI2J9m3mFvNVWcPDOaVcQA03Sc&e=
> SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=5IXGNoYstm9prVqgo2trbZZMYSC-jY4o4AO8lNJJj90&s=LbyDnNw02GEt1CHZl8i9NQsLLTdl3Z5jM5DBeWmouhY&e=
>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to