EPR/ESR spectra

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ashwin_r
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EPR/ESR spectra

#1 Post by ashwin_r » Wed Sep 21, 2022 7:07 pm

Does VASP support calculation of EPR/ESR spectra (or g-tensors)? If not, will this be available in the near future?

ferenc_karsai
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Re: EPR/ESR spectra

#2 Post by ferenc_karsai » Fri Sep 30, 2022 5:46 pm

Unfortunately the g-tensor is not implemented. We have the hyperfine term and the D-matrix (ZFS) term available from NMR calculations. So we will look into the implementation of the g-tensor. The calculation of EPR/ESR spectra is a good feature and has a good chance that it will be implemented in a future release.

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