[CP2K-user] [CP2K:21245] Broken Simmetry NEL

[lorenzo briccolani]

Dear Users, 

I am reaching out as I am uncertain about the correct assignment of NEL 
values in the BS routine. The system under investigation consists of a 
molecule with a central Cu2+ atom coordinating two ligands in a square 
planar geometry. In a standard spin density calculation (UPBE/DZVP-MOLOPT) 
with a multiplicity of two, the spin densities are well reproduced, with 
the unpaired electron localized precisely on the copper atom. The Hirshfeld 
output reports the following values:

Element  Kind  Ref Charge     Population       Spin moment  Net charge
           Cu     4      11.000        6.182   5.514            0.668     
-0.695

My objective is to replicate this result using the BS approach. For a Cu2+ 
ion, I assume the configuration should be as follows:
&KIND Cu
     &BS ON
      &ALPHA
       L = 0 2
       N = 4 3
      NEL = -2 ?
      &END
      &BETA
       L = 0 2
       N = 4 3
      NEL = -2 ? 
      &END
     &END

I have conducted several tests; however, I am unable to obtain the correct 
number of valence electrons and the expected multiplicity in the output. I 
have attached the input file for reference (opt.inp).

I would be sincerely grateful for any suggestions regarding the appropriate 
assignment of the NEL values.

Best regards,

Lorenzo Briccolani

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