[CP2K-user] [CP2K:18199] Partial charges
niharc2007 at gmail.com
Wed Dec 14 13:04:48 UTC 2022
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
Which one is the more accurate?
Any help is appreciated.
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