EPR/ESR spectra
Moderators: Global Moderator, Moderator
-
ashwin_r
- Newbie
- Posts: 7
- Joined: Sat Nov 16, 2019 8:58 pm
EPR/ESR spectra
Does VASP support calculation of EPR/ESR spectra (or g-tensors)? If not, will this be available in the near future?
-
ferenc_karsai
- Global Moderator
- Posts: 460
- Joined: Mon Nov 04, 2019 12:44 pm
Re: EPR/ESR spectra
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.