EasySpin
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StollLab
MATLAB toolbox for Electron Paramagnetic Resonance (EPR) spectroscopy
For algorithms using general eigenvalue problems, when opt.Method = 'eig', the Boltzmann distribution is not calculated. In fact, there is no relevant calculation code in the original code of resfields_eig....
If `g` and `gStrain` are meant to always be collinear, I would have expected `gFrame` not to affect the powder spectrum for a single spin 1/2 with electron Zeeman interaction...
This PR implements a fast Fourier transform over SO3 to speed up the calculation of the starting vector (orientational distribution in an LMK basis) for `chili`.
The following should give two dispersion spectra (`Exp.mwPhase=pi/2`), but the one without Lorentzian broadening incorrectly returns the absorption spectrum. ```matlab clear, clc, clf Exp.mwFreq = 9.5; Exp.Range = [335 343];...
There is an inconsistency with intensity scaling in the high-temperature limit in ```resfields``` for systems with multiple electron spins. (```resfields_perturb``` does not support multiple electrons.) In the following script, the...
There is an incorrect extra peak in the 2H Mims ENDOR of a single 1H nucleus when using ```Opt.EndorMethod=1```. Reported on the forum in [this post](http://easyspin.org/forum/viewtopic.php?f=4&t=489). This was introduced in...
`pepper` and `chili` should support an anisotropic Lorentzian broadening, akin to `HStrain`. It should be defined in the frequency domain, like `HStrain`. This new broadening and the Lorentzian part of...
During my PhD, I have developed an algorithm to set up the Hamiltonian of arbitrary spin systems governed by double exchange in addition to the interactions currently supported by Easyspin....
Currently, EasySpin uses a home-grown system to generate images from LaTeX equations embedded inside `` comments in the HTML files. These are compiled using [the doc builder script](https://github.com/StollLab/EasySpin/blob/main/releasing/docbuilder.pl). This has...
Here is a list of issues of the current version of the property file generated by ORCA v5 (as of 5.0.3): Important: - [ ] If the spin is zero,...