[Wien] spin distribution in organic

[Stefaan Cottenier]

> the sum of  spin populations on all atoms is about
> 0.58μB/mol, while the spin population in the
> interstitial region is about 0.42μB/mol.   I don not
> know if this is correct or possible.

This is certainly possible. There is no reason why a spin moment should
appear only in the spheres. The spin moment is in the first place a property
of your entire molecule, and although often you can assign it to a specific
atom in the molecule, that should not necessarily happen. In solids, there
are even some cases known where regions of increased spinmoment develop at
'empty places' in the solid, with no atom centered at that place.

>      3: I want to know the spin distribution in the
> molecule space. If 2 is correct, is it  appropriate
> to  plot the spin electron density  (the spin up
> electrons minus spin down  electron) to represent the
> spin distribution in the molecule?

Look in the usersguide for LAPW5, with 'SUB' in line 6.

Stefaan