EasySpin forum

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?

Can you please provide an example where this error occurs?

We will fix the documentation - thanks for pointing this out!

We will release a long-lasting 5.2.x once 6.0.0 is released. But we will not be able to support 5.2.x forever.

I think the main issue with your original script is that the linewidths are larger than the hyperfine splittings, so the splittings are not resolved. Try reducting Sys.lwpp. Remember that Sys.A is in units of MHz, and Sys.lwpp in units of mT.