[Wien] How to include the localized d orbitals in the atomic spheres?

Abderrahmane Reggad jazairdz at gmail.com
Wed Nov 30 17:07:01 CET 2016


Thank you Dr pieper again for the clarification

Now, It's clear for me

Another question is as follows:

How to consider electrons (for example d electrons ) as localized or
itinerant or half half or it's considered within the calculation?

Best regards


-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161130/1ad80049/attachment.html>


More information about the Wien mailing list