Search found 1044 matches

by Stefan Stoll
Sat Sep 02, 2023 11:58 pm
Forum: General forum
Topic: Two-component EDNMR simulations
Replies: 1
Views: 5209

Re: Two-component EDNMR simulations

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.

by Stefan Stoll
Sat Sep 02, 2023 11:57 pm
Forum: General forum
Topic: Simulations using perturbation theory are very different from spectrogram simulations using matrix diagonalization
Replies: 1
Views: 4699

Re: Simulations using perturbation theory are very different from spectrogram simulations using matrix diagonalization

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.

by Stefan Stoll
Sat Sep 02, 2023 11:46 pm
Forum: General forum
Topic: fitting overmodulated spectra
Replies: 1
Views: 7204

Re: fitting overmodulated spectra

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

by Stefan Stoll
Sat Sep 02, 2023 11:44 pm
Forum: Bugs
Topic: cannot import data from orca output though orca2easyspin
Replies: 2
Views: 6997

Re: cannot import data from orca output though orca2easyspin

EasySpin 5.2.x does not support ORCA 5.0.x

Please use EasySpin 6 instead.

by Stefan Stoll
Sat Sep 02, 2023 11:44 pm
Forum: Bugs
Topic: stdev really high for weight
Replies: 1
Views: 10777

Re: stdev really high for weight

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

by Stefan Stoll
Sat Sep 02, 2023 11:43 pm
Forum: Bugs
Topic: Error in eprload_MagnettechXML
Replies: 2
Views: 6097

Re: Error in eprload_MagnettechXML

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?

by Stefan Stoll
Sat Sep 02, 2023 11:42 pm
Forum: Bugs
Topic: Automatic definition of Exp.nPoints for esfit() function
Replies: 11
Views: 11739

Re: Automatic definition of Exp.nPoints for esfit() function

Can you please provide an example where this error occurs?

by Stefan Stoll
Sat Sep 02, 2023 11:40 pm
Forum: Bugs
Topic: New esfit does not recognize FitOpt.Baseline argument
Replies: 5
Views: 9682

Re: New esfit does not recognize FitOpt.Baseline argument

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

by Stefan Stoll
Sat Sep 02, 2023 11:38 pm
Forum: Bugs
Topic: EasySpin expired
Replies: 7
Views: 13073

Re: EasySpin expired

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.

by Stefan Stoll
Sat Sep 02, 2023 11:37 pm
Forum: General forum
Topic: How to define inequivalent nuclei
Replies: 3
Views: 3684

Re: How to define inequivalent nuclei

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.