Hello all--new user here, and my first request for help; please be patient if I make any etiquette errors.
I attempted to simulate spectra of an axially symmetric copper complex and an isotropic vanadium complex, and have not been as successful as I had hoped. I have attached the relevant code and results via screencaps, and would appreciate any feedback or advice.
Many thanks in advance!
Seems like fluid solution spectra?
The first is simulated with pepper (which is for powders and frozen solutions) and the latter with garlic, but without defining a tcorr.
Maybe try out garlic with tcorr?
Thanks very much for the suggestion!
I tried the simulation of VOSO4 using tcorr, but it never really converged. I have attached a screen cap after I finally stopped the simulation. When I tried to vary tcorr, EasySpin first wanted me to define logtcorr instead; then it complained that the correlation was too slow (or fast, when I changed the numbers from ns to ps, just to check).
Please let me know if you have any more thoughts!
I think you need to give anisotropic g-tensor and hyperfine tensor.
Hello all--any thoughts on how to "fix" the g-parallel line widths for a copper compound at 130K?
Many thanks in advance!
If this is a rigid-limit spectrum, or close to it, you might want to consider to include g-A strain correlation, Sys.gAStrainCorr.
Perfect--thanks again, Professor Stoll--worked very nicely!