[CP2K-user] [CP2K:21250] converting units of charge and length
Oksana Grinevich
oksigrinevich at gmail.com
Wed Mar 5 13:19:55 UTC 2025
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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