EPR Calculations on ghost atom centre

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Liam

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Dec 18, 2025, 9:23:07 AM (8 days ago) Dec 18
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Hi,

I have tried to calculate the EPR A and g tensors for an F+ centre in MgO. I however have been getting an error when trying to calculate this:

hnd_gshift: geom_tag_to_element failed

Is it possible to calculate EPR for such a centre? Any help would be greatly appreciated, I have attached the relevant input and output for this calculation.

Many thanks,
Liam
_nwchem.inp
F+_EPR.log
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