[CP2K-user] [CP2K:18199] Partial charges

Niharendu Choudhury niharc2007 at gmail.com
Wed Dec 14 13:04:48 UTC 2022

Dear all,
I have calculated Restrained Electrostatic Potential (RESP) charges for my 
metal-water complexes (using the input file given in the cp2k tutorial 
given for methanol) and I have  found that in the output file there are  
RESP charges on the atoms along with Mulliken and Hirshfeld  charges. It is 
observed that these three sets of 
charges are completely different from each other. 
Mulliken charges being more sensible (in terms of chemical knowledge or 
electronegativity). Hirshfeld is completely off and RESP is also not so 

For example, oxygen of water coordinated to the metal ion is found to be 
positive and hydrogens are negative.

Can anybody comment on the same or any literature which will help me to 
understand it.

Which one is the more accurate?

Any help is appreciated.

N Choudhury

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