[Wien] decomposition

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Sep 17 20:41:29 CEST 2007


You cannot. 
It would not make sense.
Because of this special symmetry, the dxz and the dyz orbitals MUST be the 
same. Thus the program gives you the sum of both (and of course dxz or dyz 
would be just half of it.
> Dear all,
> When I use isplit= -2, I get decomposition of V-d-orbitals into dz2, dx2-y2, dxy, dxz+dyz. How can I get dxz-dyz?
> Regards,
> Igor
> 


                                      P.Blaha
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