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thanasis

You can either employ the "giant spin" approximation (S = 1 with use of D and E) as in the paper you cite, or the full spin exchange Hamiltonian (S1 = S2 = 1/2), in which case the "D" and "E" of your triplet state are the result of the dipolar-induced anisotropy. In tha...

thanasis

Thanks Nino.

That was my first thought. But then, each of the g-values of the distribution would still be isotropic and monodisperse. Calculating each of these separately, would bring us back to the same problem, wouldn't it?

thanasis

Thank you Nino, You are probably right. I have now tried g.Strain to no effect. So I suppose, to get some inhomogeneous broadening, we need to introduce a slight anisotropy, through g, through A, or some other term. I wonder, however, after what point that becomes too fictitious, especially when our...

thanasis

Currently, garlic is limited to single S = 1/2 systems. There is a support request for diradical systems (https://github.com/StollLab/EasySpin/issues/264).

thanasis

Hello, I am trying to get a handle on the basics of saffron . I took the 2p-echo example and tried to simplify it by removing the 14N nucleus and setting the g-tensor to a fully isotropic value (in particular 2.006). What happens then is that the simulation seems to give an pattern that corresponds ...

thanasis

OK, done. Hopefully correctly!

thanasis

As a general rule, I do this by an external function but, specifically for chili, I see the Opt.separate = 'components' option is vailable (see documentation).

thanasis

The orientations on the plots refer to the molecule's orientations with respect to B0. The 'parallel-mode' refers to the orientation of the B1 polarization to B0.

Actually, the half-field transition is enhanced in tilted molecular orientations.

thanasis

I am comparing the results of levelsplot for parallel/perpendicular MW modes. While the powder spectra from pepper correctly show the higher intensity of the half-field absorption, the vertical bars in the Zeeman plots do not reflect this. From the documentation, I see that resfields and pepper pull...

thanasis

Your system's Hilbert dimension is 64. This is not immense, but it does start to be significant. Moreover, you are using the isotopic mixture of each of the nuclei, which means that several isotopologues will be calculated (8 if I am not mistaken). This will further multiply the calculation time. Yo...

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