[CP2K-user] [CP2K:18514] is there some similar electron population can be calculated for the wavefunction generated by cp2k?

[superdirac at gmail.com]

Dear cp2k forum,

 

  I run a system containing Fe-O bond. We want to see the effect of spin
state of Fe on the Fe-O bond.  We hope to quantify contribution of different
orbit-orbit interaction to the bond.

  COHP/COOP can be calculated for the wavefunction generated by VASP. Is
there some similar tool or population can be calculated for the wavefunction
generated by cp2k?

 

Best wishes,

Peng  

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