[CP2K-user] [CP2K:16403] Negative Hirshfeld charges of metal atoms given by calculation

[Yike Huang]

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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