EasySpin forum

Dear Joshua, we are aware of the compatibility issues of Hyscorean when trying to run fitting with current EasySpin 6. We are planning to release an updated Hyscorean version in October to address these issues. With respect to Matlab 2023b, thanks for the hint, we will include that in tests then, ho...

Dear Apriltang, I think for high spin Fe(III) there are two possible descriptions that are common in the literature, and I would avoid mixing the two: Either effective spin 1/2 with high effective g-values, e.g. ca 4.3 ... 9. This model only considers the central ms manifold, hence the description b...

Hi Sebastian, Of course you have quite a complex system, particularly in terms of hyperfine couplings. However, the description of the electron-electron interaction with only a scalar J coupling might be the problem yet to be solved. This has been treated in simulations by EasySpin in detail in the ...

Hello MMSIM,

your call to esfit corresponds to EasySpin version 5.x.
In the new version EasySpin 6.x this has been updated to include more flexibility.
Please see the documentation of esfit or the post above, you'll see a different arrangement of the arguments.
Best wishes!

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...