[CP2K-user] [CP2K:16481] Re: Orbital Density

Thorren Kirschbaum thorren100 at gmail.com
Fri Jan 21 10:16:15 UTC 2022

The orbitals I am interested in have either s- or p-AO-shape. I may want to 
distinguish between these two different orbital shapes before calculating 
an "orbital center". Therefore, getting the orbital densities on a grid 
would seem to be most beneficial to me - (how) is this possible?


Thorren Kirschbaum schrieb am Freitag, 21. Januar 2022 um 09:40:53 UTC+1:

> 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
> Thorren

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