EasySpin forum

You can write a custom simulation function that calls curry several times, once for each temperature with the associated field values, and then return all the calculated values as a vector.

Is this from the resfields_roadmap.m example? There, rotN is the rotation axis, expressed in the lab frame.

These do not look like EasySpin options.

It looks like the script (unlike most Easyspin functions) does not support the simultaneous simulation of two systems. Run the script with each system separately, and add the results.

For perturbation theory to be applicable, all interaction energies (zero-field splitting, hyperfine) have to be significantly smaller than the microwave energy. In your case, D in Sys.D is 150 GHz, which is much larger than 9.8 GHz in Exp.mwFreq, so perturbation theory is inapplicable here.

Please post your simulation script that doesn't work the way you want, so we can have a look and try to help.

EasySpin 5.2.x does not support ORCA 5.0.x

Please use EasySpin 6 instead.

Could you please provide a script that reproduces this behavior, so we can look into this? Thanks

Thanks for reporting! Would you mind sharing your data file, so we can test it and make sure EasySpin gives a proper warning about this?