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Article ID: 55 - Last Modified:

How can I best display the spin density for a structure after performing a QM calculation?

When setting up the Jaguar or QSite calculation, go to the Properties tab and select the check box next to "Surfaces (MO, density, potential)" in the Properties table. Then, select "Spin density" to generate an electron spin density surface that can be displayed in Maestro. Please remember that to output the spin density, a spin-unrestricted calculation must be performed by specifying a spin-unrestricted calculation option in the Theory tab (for Jaguar) or the QM Settings tab (for QSite).

If you want to partition the spin density on a per-atom basis, select Mulliken populations from the Properties table in the Properties tab, which will enable this to be displayed in the output file.

Once the calculation is finished, click the "S" button in the Title column of the Project Table for the entry on which the calculation was run. The Manage Surfaces panel opens, and you can display the surfaces.

Keywords: QM, Jaguar, QSite, spin densities, surface, Mulliken

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