EPR Calculations on ghost atom centre

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Liam

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Dec 18, 2025, 9:23:07 AM12/18/25
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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

Edoardo Aprà

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Jan 6, 2026, 8:52:57 PMJan 6
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A patch is now available to address this issue, both in the master and hotfix/release-7-3-0 branch of the NWChem github repository.

Liam

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Jan 7, 2026, 10:54:32 AMJan 7
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Hi Edoardo,
Amazing, thank you so much for addressing this, it is much appreciated.
Liam
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