[Wien] case.inst

[Stefaan Cottenier]

> The Wien2k in the particular case of tungsten automatically generates next 
> case.inst file.
> *******************
> W
> Xe 5
> 4, 3,3.0  N
> 4, 3,3.0  N
> 4,-4,4.0  N
> 4,-4,4.0  N
> 5, 2,2.0  N
> 5, 2,1.0  N
> 5,-3,1.0  N
> 5,-3,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> ****     End of Input
> ****     End of Input
> ************************
>
> What the reason that the second line indicate 5 valence electrons (instead 
> of 6) 
The second line tells you that outside the Xe core, *5* times two lines 
(up/dn, up/dn, ...) will follow. In the 3th column, you can count that 
these contain 14 f-electrons plus the 6 valence electrons you were 
looking for.

Stefaan


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