Paramagnetic (hyperfine) shift of open-shell molecules

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XUECHENG TAO

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Jul 2, 2025, 10:22:45 PMJul 2

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Dear Dirac developers and users,

Can one calculate the paramagnetic shift of an open-shell paramagnetic molecule, due the hyperfine interaction, using Dirac? A paper from 2019 avoided calculating the NMR shielding tensor of open-shell ions/molecules because "the DIRAC code has issues related with open-shell systems." Do anyone know if this issue has been fixed?

Thank you!

Xuecheng

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