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Hello,
Multwfn offers a host of methods for calculating partial atomic charges. However, is it also possible to
export the generated charges in a commonly used file format such as pdb or mol2 ?
(PS: I am aware of the function to generate a *.chg file which contains a list of xyz coordinates and charges.)
Thanks for support in advance !
Sincerely, Dirk
Dear Tian,
within the many approaches for calculating partial charges, for 3D systems the so calles DDEC charge decomposition
analysis is becoming more and more popular. https://sourceforge.net/projects/ddec/
Is this method under consideration for Multiwfn, too ?
With kind regards, Dirk
Dear Tian,
thank you very much for the fast reply. I am going to post a feature request to the dvelopers of CP2k.
Reading the manual of the recent version of the stand-alone version of xtb it appeared that the GFn-1 version
of the code produces Mulliken & CM-5 charges by default. The GFn-1 functional is capable of treating 3D periodic cell,
hence there exists an acceptable solution.
Dear Dr. Lu,
thank you very much for extending population analyses toward periodic systems.
I have a question relating to the calculation of CM5 charges from CP2K files:
CP2k integrates the Gfn-1-xtb tight binding approach from Grimme et al. and
calculation of periodic cells with 100s of atoms are quite fast and efficient.
Could the output from xtb calculations also be utilized to create CM5 charges,
and if so: are large deviations of the values in comparison to DFT calculations to be expected ?
With kind regards, Dirk
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