dipole calculations

Bader charge density analysis

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dipole calculations

Post by zahra »

Dear All,

I have recently done bader calculations using vasp and core and valence electrons are calculated. after using bader command the ACF and BCF files are generated. I want to calculate the dipole moment of CO molecules using these files but I am new and I don't have any idea how to do this. which volumes shoyld be used and how I can get the charge density on each atom? should I do integration and if so how I have to consider the distances?

These are lots of questions and I tried to find the answer in the forum but I could not. I appreciate if you let me know the answer to these questions.

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Re: dipole calculations

Post by graeme »

We don't currently support the calculation of dipoles within Bader volumes. You can certainly calculate the Bader charges on the C and O atoms and estimate the dipole as if these were localized on the atomic centers. But if you want to do an integration of rho.r, you will have to do that yourself.
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