Question about voronoi flag in bader code

Bader charge density analysis

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arosen
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Question about voronoi flag in bader code

Post by arosen »

I know that you can calculate Voronoi charges via `-c voronoi` in the `bader` executable. However, I want to ask -- what precisely are these Voronoi charges? Are they Voronoi deformation density (VDD) charges, as discussed here (https://onlinelibrary.wiley.com/doi/abs ... /jcc.10351), or are they something else? Throughout the forum, there are a few places where graeme says they are not to be "taken seriously" (e.g. here: viewtopic.php?p=18668&hilit=voronoi#p18668), so I feel that they are not VDD charges, but there are a few instances in the literature of people using the `bader` code to supposedly calculate VDD charges.
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Re: Question about voronoi flag in bader code

Post by graeme »

No, certainly not the VDD method. The Voranoi charge in our code simply partitions space so that charge is associated with the nearest atom. Something that would be a little more sensible would be to weight the distances by the covalent radii of the atoms, but we don't even do that. So, for example, if you had an HF molecule, the hydrogen would be assigned way too much charge from the F atom.
arosen
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Re: Question about voronoi flag in bader code

Post by arosen »

Thanks for the reply. That's pretty much what I had figured but wanted to double-check.
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