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Which electrons are plotted in electron density plots?
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Topic: Which electrons are plotted in electron density plots? (Read 2972 times)
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qweasel
Regular QuantumATK user
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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?
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Jess Wellendorff
QuantumATK Staff
Supreme QuantumATK Wizard
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Re: Which electrons are plotted in electron density plots?
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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.
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Which electrons are plotted in electron density plots?