<div>Hello,</div><div>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</div><div>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</div><div>Take care,</div><div>Q.</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mercredi 5 mars 2025 à 14:19:56 UTC+1, Oksana Grinevich a écrit :<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hello, <div>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. </div><div><br></div><div>Can someone help me? </div></blockquote></div>
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