[CP2K-user] [CP2K:21261] Re: converting units of charge and length

[Quentin Pessemesse]

Hello,
If you want the dipole moment of a whole molecule, you can calculate it 
directly from CP2k using the dipole function: 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html
You could also use voronoi tesselation implemented in CP2k and get the 
dipole moments using a utility such as TRAVIS 
https://brehm-research.de/voronoi.php
Take care,
Q.

Le mercredi 5 mars 2025 à 14:19:56 UTC+1, Oksana Grinevich a écrit :

> Hello, 
> I have calculated Mulliken net charges for a molecule and then I would 
> like to calculate a dipole moment using coordinates and obtained net 
> charges. I want to get a dipole moment in Debye units but I am confused how 
> to properly convert the results from cp2k outputs. 
>
> Can someone help me? 
>

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