[Wien] core electrons

[Stefaan Cottenier]

The distinction between core and valence electrons is made by the 
separation energy which you have to enter during the lstart part of 
init_lapw.

Stefaan


hazem salem wrote:

>
> Dear All,
>            How can one move some of the orbitals to be in the valence 
> rather than being semicore or vise versa.
> Is it in the case.inst file , if so there is no flixibility since one 
> has to use the inert gas as the core and this does't help sometimes 
> specially if d orbitals are full.
>  
> Please correct me if I'm wrong
> Thanks in advance
> Hazem
>  
>  
>
> ------------------------------------------------------------------------
> Tonight's top picks. What will you watch tonight? Preview the hottest 
> shows 
> <http://us.rd.yahoo.com/tv/mail/tagline/tonightspicks/evt=48220/*http://tv.yahoo.com/%20> 
> on Yahoo! TV.
>
>------------------------------------------------------------------------
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  
>


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm