[CP2K-user] [CP2K:16479] Orbital Density

Thorren Kirschbaum thorren100 at gmail.com
Fri Jan 21 08:40:53 UTC 2022

Hi everyone,

I want to calculate the center of an orbital from a CP2K calculation. How 
exactly the "center of an orbital" is defined is to some extent arbitrary, 
e.g., it could be the point in space of maximum density or a wannier 
funciton center or any other definition that makes sense. Is there a 
straightforward way to calculate such a property, either within CP2K or 
with a suitable post-processing tool?

Thanks in advance and best

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