Author Topic: Which electrons are plotted in electron density plots?  (Read 2972 times)

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Offline qweasel

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Which electrons are plotted in electron density plots?
« on: February 15, 2017, 01:50 »
When plotting results of "ElectronDensity" calculation, which electrons contribute to the calculated density?

Offline Jess Wellendorff

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Re: Which electrons are plotted in electron density plots?
« Reply #1 on: February 15, 2017, 08:46 »
You can find the answer many such questions in the ATK Manual. In this case: http://docs.quantumwise.com/manuals/Types/ElectronDensity/ElectronDensity.html. In the Notes section at the bottom, it says that the ElectronDensity analysis object gives you the valence electron density, i.e. does not include the frozen core density from the pseudopotentials.