[Wien] hyperfine interaction-population number-partial charges sphere-anisotropy function

[arash fathi]

Dear wen2k users

 

I am studying hyperfine interactions in a case including f electrons. I want to find the orbital anisotropy functions. These functions for p and d orbitals are as below

Delta (p) =1/2(npx+npy)-npz

Delta (d) = (ndxy+nd x2-y2)-1/2(ndxz+ndyz) - ndz2

 

Which n is the population number(:QTLxxx) for different orbital contributions(:PCSxxx) which is generated in case.scf .These values for my case are":

 

:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL001: 0.6468 0.5592 4.8851 0.0055 0.1712 0.1732 0.2148 0.9778 0.9758 0.9805 0.9755 0.9755

 

Now I want to know 

1) ‘what is the relation of anisotropy function for f orbital:

Delta (f) =??

 

2)’how to generate population numbers for f orbital in case.scf file in

:PCSxxx(partial charge sphere)  

:QTLxxx

 

Thanks for your attention.

Best Regards



		
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