Units in ACf.dat

Bader charge density analysis

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Units in ACf.dat

Post by fcp22rp »

So I have generated the ACF.dat file using the bader programme. I am however curious, what are the units in the output. What does that charge and volume actually imply. Any help would be appreciated as it is hard to find any info elsewhere.
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Re: Units in ACf.dat

Post by graeme »

The charge is in units of e and the volume is in units of Ang^3.

In terms of meaning, the charge gives you a measure of the number of electrons associated with eon atomic center. The charge is integrated in the Bader volume around each atom.
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