EasySpin forum

Hi Sebastian, garlic supports equivalent nuclei, which can be many without much computation time when the correlation time is omitted. See example for 2 nitrogens and 12 protons: Sys.g = [2.0084 2.0063 2.0024]; Sys.Nucs = '14N,1H'; Sys.n = [2,12]; Sys.A = [110, 5]; Sys.lwpp = 0.1; Exp.mwFreq = 9.5; ...

Hi, Are you using the same EasySpin Version in both Windows and Mac? You can find out simply using the command "easyspin". The error indicates your input arguments to esfit might have the wrong format on Mac. You can check the documentation entry of esfit for the EasySpin version you are u...

Dear SheaStew, just having double checked with some of my Orca output: You can either give the full property txt file with ending .txt: Sys = orca2easyspin('gtensor_calc_property.txt') or you can also read in the full Orca output file, also in txt/ascii format: Sys = orca2easyspin('gtensor_calc.log'...

Dear Yukky, changing the requested output to separate transitions changes the format of the returned data: Instead of the single spectrum, a vector with 1x1024 elements, with Opt.Output = 'separate' you get a spectrum for each transition. All the separate spectra are lined up in a matrix with N_tran...

Dear Ranjana, it sounds to me as if your Vary variable is already assigned to a type other than struct before you execute that line of code. You could add either "clear Vary;" or "Vary = struct()"; before to remove the previous assignment. Otherwise, please consider posting more ...

Hi Maruan, the third point mentioned should take you there: You have two options: 1) you can either define a Spin System with two electron spins coupled by exchange and dipolar electron-electron interactions 2) or you can specify the larger Group Spin, S = S1 + S2, and a zero-field splitting, both d...

Hi Maruan, as I understand your question, the first step would be to simulate solid state cw EPR spectra with the two spin state of Fe, so S=3/2 and S=5/2. The EasySpin example with high spin Cr(III) should be a good starting point for you, you can find it here: https://easyspin.org/easyspin/example...

Hello, for your case of such a mix of species, you might want to stick to the literature g & A values for the different radicals that you suspect are in the mix. A key point is to identify those. (Ideal would be experiments where individual species dominate when possible) Your model is correct i...

Dear Maria, Did you consider any means for removing the magnetic field offset? E.g. by also measuring the cw EPR spectrum of a reference sample of known g-value such as DPPH. Otherwise the magnetic field offset will appear as a "g offset" in the simulation. Since electro magnets have a sof...

Dear Xiaoyu, first it looks like you have the magnetic field value in Gauss, whereas EasySpin works in mT, so as a second line I would add the conversion: B = B./10; % conversion G to mT The microwave frequency was very approximate with 9.8, better use the full 9.825671 GHz. Under these conditions A...