EasySpin forum

Dear Stefan, the new easy spin release (6.0.2) works fine. I have tested B2, B4 and B6 frame and they all seem to work. Thanks again for fixing the bug. On this same issue, I wanted to ask if there is a way in easy spin to get: 1) the rotated CF parameters 2) the relation between the Euler angles of...

Dear Stefan, Thanks for checking so fast. I am trying to find a way to bypass the problem. A single spin seems to work (i.e. if I rotate the B2 ref frame the simulation is correct), so there must be a way to extract the rotated CF parameters. If I can access them, I can write a program that rotates ...

Dear Easy spin community, I am writing a program to calculate the magnetic properties of a single crystal composed by several (interacting) metal complexes. The metals are lanthanides, therefore (in C1 symmetry) a full set of 27 CF parameters must be used. I have a set of parameters expressed in the...

I am trying to calculate the magnetization (or magnetic susceptibility) of a system composed by a Eu3+ ion coupled with a radical. The script did not seem to work and the calculation done by curry seems incosistent with the energy level structure and the EPR calculation performed with pepper. I have...

Dear Stefan, I am trying to calculate the harmonic=0 EPR spectrum of a single crystal containing three identical UNCOUPLED COLLINEAR spins 1/2 but I don't get the expected gparBosc^2 dependence of the Intensity (where gparBosc is the component of g parallel to the oscillating field in perpendicular ...

Thanks for the new version!
I noticed that it was something related to powder average because the single crystal simulations worked fine.

Dear Stefan, I attach hereafter the code that I used, that is very simple. I already checked that the parameters used in easy spin are in fact expressed in the formalism that I use (I checked both the eigenvalues and eigenvectors comparing with a program that I wrote in FORTRAN 90 and the matrix rep...

Dear Stefan, I am trying to simulate the ChiT (2-300K) and magnetization (0-5000mT) of a single lanthanide centre using curry. It works for many combinations of CF parameters but if I try the following: Sys.S=15/2; Sys.g=4/3; Sys.B2=0.2032*30000; Sys.B4=[7.1e-3 0 0 0 7.7e-3 0 0 0 0]*30000; Sys.B6=1....