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 LaboratoryFaculty of Material Sciences, Ibn Khaldoun
University, Tiaret, 14000, AlgeriaTel: +213(0)561861963 - Algeria
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