Comparative charge analysis

Bader charge density analysis

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mykdia
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Comparative charge analysis

Post by mykdia »

Hi,

I have a question for an electrically neutral isolated molecule. I have a cube file for the ground and excited state electronic density for the molecule. So the atomic volume for bader analysis should be the same for both cases? The cube file is large enough for a very low error in total electron density and the excited state is electrically neutral. The nature of the excited state is also irrelevant.
graeme
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Re: Comparative charge analysis

Post by graeme »

No, the difference between the excited state density vs the ground state density should, in general, change the size of the Bader volumes and the Bader charges of the atoms in the molecule.
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