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

[Stefaan Cottenier]

No. And why would you want that? The sphere is an intermediair mathematical construct only. The basis functions cover the entire space, and describe the 3d anywhere, inside and outside the sphere.

Stefaan

Abderrahmane Reggad <jazairdz at gmail.com> schreef op 28 november 2016 18:04:13 CET:
>Sorry for my question
>
>I realized that the energy cut off determine the valence and the core
>states.
>
>The question is now as follows:
>
>Wen we use the maximum values for the Rmt such a way the spheres become
>touched. Does that guarantee that the 3d electrons are all inside
>atomic
>spheres?
>
>Best regards
>
>-- 
>Mr: A.Reggad
>Laboratoire de Génie Physique
>Université Ibn Khaldoun - Tiaret
>Algerie
>
>
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-- 
Sent from a tiny keyboard. Please excuse my brevity.
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