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I needed to brush up on exactly how ES was treating this. Within resfields, ES is not explicitly calculating a distribution of D and E value when using Dstrain but rather an anisotropic broadening factor. So when the central feature, as is the case in your simulation, has no resonance there is nothi...

Well consider: clear Sys.S=2; Sys.g=[2 2.06 2.14]; D=-8;%K E=-2.05;%K conv = 1e-6*boltzm/planck; % MHz/K Sys.D=[D E]*conv; %Sys.DStrain=[0 0.60]*0.7*29979.2458;%K in cm-1 in MHz % Zerofield energies as per ES ham = sham(Sys,[0 0 0]); [V,E]= eig(ham); diag(E)/1000 % GHz % Zerofield levels as defined ...

If you crank up the orientations(Opt.nKnots or Opt.GridSize) and shift to higher field range you can see some structure with these parameters around 5500 mT...

They could be catching a low field tail from the higher field structure, or the paper(and their simulation) had slightly wrong values...

My instinct would be to point to insufficient nPoints or number of orientations(nKnots).
But please post a small sample script that demonstrates your observation.

On the surface everything seems to be working correct, if you turn off the nuclear spins, the spectra are effectively identical; the same goes for shifting to Opt.Method = 'Hybrid' , which treats the nuclear spin states as perturbations. I would guess this comes about from how the nuclear spins stat...

How would I actually go about putting in multiple equivalent nuclei? salt doesn't seem to accept Sys.n parameters for equivalent nuclei, so I'm not sure how to collapse the system down to 3 nuclei (i.e. Sys.n = [4 4 4] ) and run that simulation. For ENDOR, if you have equivalent nuclei you can effe...

Here is a fairly commented example script, it should work with the development version. Keep in mind that this would represent your initial (TT) state following singlet fission. And how we generate the spectrum we are throwing out the coherences that might be present as has historically been done wh...

Well speaking from experience on organic triplets, very rarely will you observe the hyperfine interaction in your Continuous Wave or Echo Detected spectra. The HFIs tend to get washed out in the inhomogeneous broadening, strain, or disorder. With respect to ENDOR, you were on the right path trying t...

Stefan might have a better fix however just a couple things to note: Your Hilbert space is rather large so it isn't surprising you're running into memory issues. hsdim(Sys) ans = 41472 However, looking at your spin system, you could probably trim the down quite a bit. Your antimony and Iodine have r...

The specific error you've encountered likely comes from the range you've provided with vary being overly large(specifically vary.g). As a result, some of the parameter sets generated from monte-carlo end up being out of the field range you've specified. In general though, I would say its good practi...

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