Bader's volumes

Bader charge density analysis

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VTur
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Bader's volumes

Post by VTur »

Can I calculate magnitudes of Bader’s volumes by means of your program “Bader” from file *.cub?
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graeme
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Re: Bader's volumes

Post by graeme »

The program will read and analyze cube files.
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VTur
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Re: Bader's volumes

Post by VTur »

But, will I have values of Bader's volumes of atoms within contour 0.001 a.e.?
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graeme
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Re: Bader's volumes

Post by graeme »

This is a grid-based analysis method, so the accuracy of the method will depend upon the resolution of your grid.
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