[CP2K-user] [CP2K:16406] Negative Hirshfeld charges of metal atoms given by calculation

[Yike Huang]

Dear Thomas Kühne,

Thanks for sharing experience with me, I am also very appreciated for your 
suggestion.
I will read some papers about DDEC6 and try it.

Very best wishes,
Yike
在2021年12月22日星期三 UTC+1 14:09:09<tkuehne> 写道：

> Dear Like Huang, 
>
> we have made similar experiences with „Hirshfeld charges“ when applied to 
> transition metal complexes. 
> In my opinion, a rather attractive alternative and systematic are DDEC6 
> charges, which nowadays can 
> be rather easily computed using the chargemol (
> https://sourceforge.net/projects/ddec/) code via the wfx 
> file format: 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/CHARGEMOL.html
>
> Best, 
> Thomas Kühne
>
> Am 22.12.2021 um 13:26 schrieb Yike Huang <ykhua... at gmail.com>:
>
> Dear cp2k users and experts,
>
> I always find for transition metal composites the Hirshfeld charges of 
> metal atoms are calculated to be negative, however, traditionally according 
> to chemical intuition, metal atoms always have positive charges rather than 
> negative (for example the rutile TiO2, hirshfeld charges of Ti and O are 
> -0.927 and 0.464 respectively, PBE/DZVP-MOLOPT-SR-GTH), while I find for 
> simple molecules Hirshfeld population analysis works well (for example the 
> CO molecule, C has hirshfeld charge 0.212, O has -0.203, 
> PBE/DZVP-MOLOPT-SR-GTH).
>
> I am worried about whether Hirshfeld population analysis is still 
> illustrative and reliable under transition metal composites circumstances, 
> although I have seen many papers stating that Hirshfeld charges is already 
> the most reliable one among Mulliken, Bader, Lowdin and Hirshfeld.
>
> Could anyone give me some suggestions or share opinions about reliability 
> of population analysis? Thanks very much.
>
> Yike
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
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