EasySpin forum

Hello Thank you for these long explanations, I did not know the zfsframe function. However if the Blumberg convention gives me effectively the same spectrum with a ratio E/D <1/3 these new values of D and E do not give me a good simulation of the magnetic data. As the best fit from esfit gives a val...

In a previous post of 18 December 2020 I pointed out that esfit resulted in values of E>D/3 which corresponds to a principal axis error of the D-tensor. Stefan Stoll told me that this was a current limitation of the program and that I could recalculate the principal values of the tensor which I did....

Hello I am trying to model EPR spectrum of a 3 spins system Sys.S=[1, 1/2,1] . I have ZFS at both S=1 sites and I also have different orientations for the local D and g tensors. When I use EasySpin least-square fitting the best parameters for the ZFS do not respect E<D/3. Is it a bug or something I ...

Thank you very much
I will try, just a question. three dots are enough in the esfit(...) parenthesis.
best regards

Yves

Firstly, I hope that all members of this forum are well and unaffected by this terrible epidemic. I'm not a Matlab expert and I don't know how to add to my script the instructions to save the theoretical spectrum generated with the best parameters when the fit has converged or if I stop it with the ...

My problem is to fit the EPR spectra that can be modelled as two weakly coupled S=3/2 system. The interaction between the two S=3/2 states is not measurable by magnetic measurement and I hope that I can determine the coupling by the evolution of the EPR spectra with temperature. But I found no examp...

Thank you for your answer Finally I found why Sys.DFrame was not working; I did not clear all variables from the previous calculations. Actually I am not very familiar with Matlab, I generally use Mathematica software and apparently as in Mathematica Matalb keeps the values of the variables in memor...

Dear colleagues I want to simulate an EPR spectrum of a [NiCuNi] complex that is a (1-1/2-1) spin system. The ground state is S=3/2. The Ni(II) ions are very anisotropic and the local D tensors have not the same orientation. So I try to use Sys.DFrame instruction with the corresponding Euler angles ...

Dear Colleague Thank you very much for your rapid answer and your explanations. I am very busy today and I will try your suggestions probably next week. By the way, easy spin is just great and a lot better than the other software I used before. I am very grateful to you for this major contribution t...

Actually I have the same problem with hyperfine constants of Copper ions in a dinuclear complex. I want to simulate the triplet spectrum of this complex and I want to have identical A values for the two copper ions during the fitting procedure. Unfortunately I really do not understand your answer. I...