QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: qweasel on February 15, 2017, 01:50

Title: Which electrons are plotted in electron density plots?
Post by: qweasel on February 15, 2017, 01:50

When plotting results of "ElectronDensity" calculation, which electrons contribute to the calculated density?

Title: Re: Which electrons are plotted in electron density plots?
Post by: Jess Wellendorff 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 (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.