EasySpin forum

Hi, I have some troubles understanding Pepper output, although I am not sure if this is a bug. The problem is evident when simulating a spin system with some partially forbidden transitions (see example below). levelsplot outputs significantly different transition probabilities, while pepper provide...

Hi! I am trying to simulate a Mn2+ spectrum with higher order zfs parameters B(k,q). In the manual it is written that currently it is not possible to include tilt angles for the principal frames of these higher order tensors. But there is an option provided to use Wigner rotation matrices: "Alt...

Thanks for a quick fix!

Dear Stefan, I have some problems with orca2easyspin function. It seems that it imports the components of the efg tensor and then directly assigns them to Sys.Q = [Qxx, Qyy, Qzz] which is the quadrupole tensor. As an example I took an Orca script (hydroxyl.oif) you have provided in the manual. Here ...

Hello! I wanted to ask if it is possible to fit only a certain field range of a CW EPR spectrum using esfit? For example, experimental range is [0 400] mT, but I just want to fit [300 350] mT. When I try to pass an incomplete range to esfit, some artifacts appear in the simulated spectra. Is there a...

Dear Stefan, thank you for the comments! 1. This is a bug. Thanks for noticing and reporting. It's fixed in version 5.0.10, which you can download now. Indeed the Opt.ProductRule = 1 option works fine in the new ES version. Thanks! 2. Please post a short script that demonstrates this problem. (Verif...

Hello! I am trying to use ES:Saffron to simulate the time domain signals of ESEEM experiments. My spin system consists of Cu(II) paramagnetic center surrounded by weakly coupled deuterium nuclei. While trying to simulate the time trace, I have encountered 3 potential bugs. 1. Since I have to take in...