EasySpin forum

Thanks for the help and update regarding the hybrid method. I have updated to easyspin 5.2.7, however I'm facing a new issue when having more than two nuclei in the Sys.A. Error using isotopologues (line 321) Sys.A size (2x8) is inconsistent with number of spins (2 electrons, 8 nuclei). Using Opt.Hy...

Thank you for the suggestion. I have tried running the code with your suggestion, however the simulation seems stuck (for more than 3 hours) at the initial stage itself and terminated with the following error. Code_ES_3a -- esfit ------------------------------------------------ Simulation function: ...

Thank you very much for your kind reply and the suggestions to couple the two spins. I have had made the suggested modification in the code, but I'm having the following error Error using resfields_perturb (line 83) Perturbation theory available only for systems with 1 electron. Yours has 2. Error i...

Hi, I have an EPR spectrum where two individual radical spins (no coupling) exist with hyperfine coupling in a donor-acceptor system. How can I convert the current spectrum to a situation where the two spins are coupled with each other? Which parameters (exchange, dipolar coupling etc) are important...

Dear all, I'm trying to simulate the hyperfine resolved EPR spectrum for coupled Donor (D)-Acceptor(A) radical pairs (D and A at distance of 12.4 angstroms distance). The following code has been used. Can someone point out how to modify the following code, to couple the two radical spins? Also, can ...

I'm not an EPR expert, however the complete code might be somewhat helpful for finding any errors.

Also, there seem to be a apostrophe missing before the name of the text file, i.e. 'XYX.txt'.

Thanks for the reply. The exporting to ascii is troubleshooted as per your advise. Actually I was mentioning about the graphical output in the previous query. I want to see the experimental and the simulation data in the matlab graphical output. However, I'm seeing only the simulation data in the gr...

Thanks you sir. That change seem to work and the file is exported as ascii. One more thing, The simulated spectrum is seen in output window, however I'm not seeing the experimental spectrum with the simulation data. Is it possible that I can get simulated and experimental spectrum in the same output...

Dear all, I'm trying to simulate the EPR spectrum for a radical pair using pepper. The error seems to appear while exporting the data in ascii format. The code and the error is as follows. clear %Experimental spectrum [B,spc] = eprload('PA_exp'); %Spin A: SysA.S = 1/2; SysA.g = 2.0099; SysA.Nucs = '...

Dear Matt, Thanks for the reply. Yes the radical are generated by photoexcitation. Well the CW-EPR was recorded on a basic EPR setup from JEOL (JES - FA200 ESR Spectrometer) at X-band (9.137 MHz) with illumination from a xenon lamp source (not a selective excitation or a time-resolved experiment). T...