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#1 2021-04-03 08:11:43
- Dirk
- Member
- Registered: 2021-04-02
- Posts: 4
DDEC-6 charges
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
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#2 2021-04-03 08:35:39
Re: DDEC-6 charges
This method has not been included into TODO list yet...
Hirshfeld-I and CM5 in Multiwfn work reasonably for periodic systems, and for obtaining atom charges at solid surface, I would like to recommend REPEAT charge in CP2K.
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