I would like some guidance on fitting EPR spectra with spin-orbit coupling (SOC), crystal field (CF), and g. Can esfit with pepper accomplish this task?
Context: I have a molecular magnet system with suspected unquenched spin-orbit coupling. I also believe standard zero-field splitting (ZFS) parameters D and E cannot be applied, what are the appropriate anisotropy/ crystal field parameters to use?
Adam, this is possible. Check out the least-squares fitting examples and the associated user guide to see how to use esfit. Regarding angular momentum, SOC, and crystal field parameters, see the documentation on spin systems.