Search found 134 matches
- Tue Apr 06, 2021 9:24 am
- Forum: General forum
- Topic: S=2 simulations
- Replies: 7
- Views: 6733
Re: S=2 simulations
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...
- Wed Mar 31, 2021 10:16 am
- Forum: General forum
- Topic: S=2 simulations
- Replies: 7
- Views: 6733
Re: S=2 simulations
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 ...
- Tue Mar 30, 2021 7:33 pm
- Forum: General forum
- Topic: S=2 simulations
- Replies: 7
- Views: 6733
Re: S=2 simulations
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...
- Tue Mar 30, 2021 1:25 pm
- Forum: General forum
- Topic: lines appears and disappears depending of the field range (parallel mode)
- Replies: 2
- Views: 979
Re: lines appears and disappears depending of the field range (parallel mode)
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.
- Mon Mar 29, 2021 12:24 pm
- Forum: General forum
- Topic: Passage to the limit: biradical → triplet
- Replies: 2
- Views: 1557
Re: Passage to the limit: biradical → triplet
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...
- Thu Feb 18, 2021 11:09 am
- Forum: General forum
- Topic: Approaches for high-spin systems with complicated HFIs?
- Replies: 4
- Views: 1870
Re: Approaches for high-spin systems with complicated HFIs?
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...
- Thu Feb 18, 2021 10:42 am
- Forum: General forum
- Topic: Approaches for high-spin systems with complicated HFIs?
- Replies: 4
- Views: 1870
Re: Approaches for high-spin systems with complicated HFIs?
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...
- Thu Jan 28, 2021 9:08 pm
- Forum: General forum
- Topic: Approaches for high-spin systems with complicated HFIs?
- Replies: 4
- Views: 1870
Re: Approaches for high-spin systems with complicated HFIs?
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...
- Mon Jan 25, 2021 9:14 am
- Forum: General forum
- Topic: Five nucleus spin system
- Replies: 5
- Views: 2253
Re: Five nucleus spin system
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...
- Wed Oct 28, 2020 7:50 am
- Forum: General forum
- Topic: Some newbie in pepper
- Replies: 3
- Views: 1070
Re: Some newbie in pepper
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...