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The matrices for the CF parameters Sys.CF1 etc. are implemented in the EasySpin function ham_cf.m. Have a look at the source code of this function here. It looks like these are just Stevens operators, since ham_cf calls stev.

If you used ORCA to calculate spin Hamiltonian parameters, you can directly import them into MATLAB/EasySpin using orca2easyspin.

If you have superexchange coupling between two V, then you have to define a spin system with two electron spins and two 51V nuclei. You'll need Sys.S = [1/2 1/2] and Sys.Nucs = 51V,51V and a value in Sys.J . Sys.A and Sys.g` must contain all A and g tensors. See the documentation on spin systems on ...

I would start the analysis with the assumption of a single species. Maybe focus on fitting the isolated high-field lines first. Here is a starting point, assuming this is a tumbling vanadyl: clear, clc VO.S = 1/2; VO.Nucs = '51V'; VO.A = 263+[-1 -1 2]*105; VO.g = [1.984 1.984 1.964]; VO.tcorr = 0.1e...

We here are EasySpin don't have experience with NMRbox - probably best to contact the NMRbox folks with this question, e.g. see their community page.

Have a look at the example in examples/solidstate/photosystem2_oec.m - this should be exactly what you are looking for.

Thanks, you are correct - thanks for reporting! We'll correct the documentation for curry.

Your Sys0 is very anisotropic and has a very narrow linewidth, particularly around the z axis. This will lead to ripples if your grid is too small. See here: clear, clc Exp.CenterSweep = [320 600]; % mT Exp.mwFreq = 9.353809; % GHz Exp.nPoints = 2000; Exp.ModAmp = 1; % mT Exp.Temperature = 10; % K S...

Write a function that simulates your spectrum, returns the transitions separately (Opt.separate = 'transitions') and then convolves each of them with a separate linewidth (use 'convspec').

Dirk, the problem lies with how you call esfit. The interface for esfit has changed from ES 5 to ES 6. Please refer to the documentation on least-squares fitting. On the documentation site you can also find a migration guide from ES 5 to 6.

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