[CP2K-user] [CP2K:16579] if GWP+GAWP admixing possible?

[Victor Volkov]

Is it possible to set GWP for all Si and O ions
but GAWP for a selected Tin cation NMR probe?

I attach an example where everything is GAWP  
though ...
I had to improvise POTENTIAL adding
#
Sn  ALLELECTRON ALL
   10   22   20
     0.50000000    0

and I used basis from BASIS_def2_QZVP_RI_ALL 
to copy into EMSL_BASIS_SETS
#Tin
Sn   def2-QZVP
33
  1  0  0  12  1
  2284585005.9 ...
....

It is working but not elegant.

If GAWP+GWP admixing possible, this could be pretty.

Victor

 

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