EasySpin forum

The coupled basis is meant for coupled spins. How this works in terms of singlet fission: in principle initially only the 1(TT) state is populated, so you would use sys.initState = {[0,0,0,0,0,0,0,0,1],'coupled'}; . Due to the zerofield interaction of the two triplets, their dipolar coupling, and th...

Well you have a couple problems, but the main one is that ultimately the problem is just too big for Matlab and Easyspin to handle. So how can you fix that: Estimate your linewidth, and remove all of the nuclei that fall below that, you can do that when you import the .prop file. Remove the (majorit...

in ES6.0.* you should use:
esfit(spc,@pepper,{Sys,Exp},{vary},{SimOpt,FitOpt})

6.0.x is perfectly stable.

If you are in a quartz EPR tube(particularly one that you flame sealed yourself), or mounted on a quartz rod, my best guess would be a quartz radical defect. Though g=1.7 is a bit low, I thought it should be closer to g=1.9, so it could be a result of sample position or field/frequency mis-calibrati...

This is problem with the number of orientations, using the default number of nKnots or GridSize there are effectively no transitions in the chosen range. Increase that value and your reduced range and overall spectrum will look considerably better.

This is an artifact from the inclusion of the field modulation and the extremely narrow sweep range. You can think of the field modulation as an additional linewidth which the spectrum is convoluted with, as such if it is non-zero at the edges you're likely to get weird artifacts. So in your case, a...

The Autoscale checkbox is just a scale factor, obtained through simple linear regression. While the BaseLine menu emulates options given in previous versions and includes polynomial coefficients in that linear regression. In previous version, those two options were folded together into a single drop...

I can't recall if there is a specific workaround, but you should probably upgrade to the newest version and that will no longer be a problem. Typically, in the 5.2.x versions, updates fix major bugs and problems and don't change input nor behavior. The latest and greatest is obviously the developmen...

If there is some sort of pathing issue you could try:

Code: Select all

[filename,pathname] = uigetfile('*.*');
 Sys = orca2easyspin(fullfile(pathname,filename));

EasySpin forum

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Re: Meaning of 'coupled' initState for triplet-pair

Re: Simulation from ORCA calculation

Re: Version 6XX

Re: EasySpin expired

Re: Isotropic impurity at g=1.7

Re: Calculated spectrum is 0 for narrow range

Re: Pepper fitting with esfit has bad edges/boundaries

Re: esfit autoscale question

Re: EasySpin expiration

Re: How to read property.text file using orca2easyspin;hydroxyl spectrum