How to calculate magnetic moment in ORCA using mulliken population analysis?

Adam Jhon Batutay Galay @Adam-Jhon-Galay

21 May 2023 1 9K Report

Can someone help how to calculate magnetic moment in ORCA using mulliken population analysis?

Hi. Are you talking about dipole moment?

If so, the Orca prints the "DIPOLE MOMENT" at the end of the output file in optimization and single point calculation and its not related to mulliken or any other population analysis.

However, if you want to do spin density analysis which is available for open-shell molecules, you can do so by using LARGEPRINT keyword and it will print the spin-density and you can analyze it.

Thanks

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