Search found 134 matches
- Sat Jan 27, 2024 10:16 pm
- Forum: General forum
- Topic: Meaning of 'coupled' initState for triplet-pair
- Replies: 1
- Views: 930
Re: Meaning of 'coupled' initState for triplet-pair
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...
- Fri Dec 08, 2023 6:35 pm
- Forum: General forum
- Topic: Simulation from ORCA calculation
- Replies: 2
- Views: 9711
Re: Simulation from ORCA calculation
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...
- Mon Jul 17, 2023 10:09 am
- Forum: General forum
- Topic: Version 6XX
- Replies: 1
- Views: 992
Re: Version 6XX
in ES6.0.* you should use:
esfit(spc,@pepper,{Sys,Exp},{vary},{SimOpt,FitOpt})
- Thu May 11, 2023 7:01 am
- Forum: Bugs
- Topic: EasySpin expired
- Replies: 7
- Views: 12523
Re: EasySpin expired
6.0.x is perfectly stable.
- Tue Apr 04, 2023 6:25 am
- Forum: General forum
- Topic: Isotropic impurity at g=1.7
- Replies: 2
- Views: 3270
Re: Isotropic impurity at g=1.7
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...
- Fri Feb 24, 2023 9:22 pm
- Forum: Bugs
- Topic: Calculated spectrum is 0 for narrow range
- Replies: 4
- Views: 13016
Re: Calculated spectrum is 0 for narrow range
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.
- Wed Jan 25, 2023 8:28 am
- Forum: Bugs
- Topic: Pepper fitting with esfit has bad edges/boundaries
- Replies: 3
- Views: 6338
Re: Pepper fitting with esfit has bad edges/boundaries
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...
- Tue Jan 10, 2023 9:07 am
- Forum: General forum
- Topic: esfit autoscale question
- Replies: 1
- Views: 1966
Re: esfit autoscale question
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...
- Tue Jan 10, 2023 8:52 am
- Forum: General forum
- Topic: EasySpin expiration
- Replies: 3
- Views: 2109
Re: EasySpin expiration
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...
- Tue Nov 15, 2022 9:26 am
- Forum: General forum
- Topic: How to read property.text file using orca2easyspin;hydroxyl spectrum
- Replies: 5
- Views: 4946
Re: How to read property.text file using orca2easyspin;hydroxyl spectrum
If there is some sort of pathing issue you could try:
Code: Select all
[filename,pathname] = uigetfile('*.*');
Sys = orca2easyspin(fullfile(pathname,filename));