EasySpin forum

If you want to simulate the effect of rotational tumbling (S.logtcorr), you need to provide full g and A tensors in S.g and S.A, not just their isotropic averages.

We are not planning to implement this. EasySpin has no control over custom simulation functions, and Exp.nPoints might mean something else in a custom function. Also, we don't want to impose any restrictions on fields for custom functions.

We just switched to 6.0.0-beta.1 - it's possible that your browsers showed the cached page, reloading the page should help in this case.

esfit checks and sets Exp.nPoints only if the simulation function is pepper, garlic, chili or salt.

Looking more into this, the reason for EasySpin's failure to determine the correct symmetry is that the magnitude of the tensor is so small compared to the microwave frequency. We'll fix this.

It could be that the automatic grid symmetry determination is failing in this case.

Try setting Opt.GridSymmetry = 'D2h' or Opt.GridSymmetry = 'Ci' and look if this eliminates the difference.

It looks like EasySpin/MATLAB cannot locate your file. Maybe you are in the wrong folder? Also, make sure that your property file ends in _property.txt.

In current ORCA 5 versions, the txt-based property file is quite buggy, so I recommend using the main output file instead.

With 6.0.0-dev.x, you can specify the region to include in the baseline fit. in your case, I would exclude the regions 100-200 and 300-400 mT. That should give you a better baseline.