Page 1 of 1
EPR/ESR spectra
Posted: Wed Sep 21, 2022 7:07 pm
by ashwin_r
Does VASP support calculation of EPR/ESR spectra (or g-tensors)? If not, will this be available in the near future?
Re: EPR/ESR spectra
Posted: Fri Sep 30, 2022 5:46 pm
by ferenc_karsai
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.