EasySpin forum

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.

No. You'll have to do that partial summation manually.

The dot syntax is a bit more readable in my opinion than struct with lots of name-value arguments.

To make sure you start with an empty structure when using the dot syntax, start with Sys = struct;. This initializes Sys to an empty structure without any fields.

Can you please check if this problem still exists in the latest 6.0.0-dev.x version? If yes, please post an updated script, and we'll look into it.Thanks!

If you are using version 5.2.x, use Opt.Output = 'separate'. If you are using version 6, use Opt.separate = 'transitions';

Can you please provide an example where you experience this problem? As is, esfit sets Exp.nPoints to match the number of datapoints, but only if Exp.nPoints is not already set. If the set value of Exp.nPoints provided to esfit doesn't match the number of datapoints, an error is issued.

In the next few weeks.