How to calculate Atomic Partial Charge of a molecule using CP2k?

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Sep 27, 2025, 7:18:33 AMSep 27

to cp2k

Dear all

I want to know how to calculate partial atomic charges of a molecule using CP2k.

Can anybody help me?

Thanks

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Sep 29, 2025, 6:58:42 AMSep 29

to cp2k

In the print section you can activate Mulliken, Loedwin and Hirshfeld.

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