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Hello Tianlin, this is a bug - thanks for reporting! It will be fixed in the next bug fix release 6.0.5.

EasySpin 6.0 does not support GPU, unfortunately.

Not directly, but it is possible to color the levels by their |mS| value, i.e. the magnitude of the expectation value of the spin operator S_zL, where zL is the lab z axis along the magnetic field. For this, use the option Opt.SlopeColor = true . Here is an example: clear, clc Sys.S = 7/2; Sys.D = 1...

Your esfit call is not correct. Use esfit(spc,@pepper,{Sys1,Exp,Opt},{SysVary1});.

Also, SysVary1.gstraing probably should be SysVary1.gStrain.

Use the raw matrices for both g and D. ORCA reports them in the same frame, so they are consistent. There is no need to rotate them. If you want, you can change into the g eigenframe by diagonalizing g, but then you need to transform D into the g eigenframe as well. But this will have no effect on t...

Including D strain (distribution of D values) with Sys.DStrain will broaden these non-central transitions. See here.

To achieve this, write your own simulation function, see the user guide on fitting . Use your own custom Sys fields for the exchange couplings, e.g. Sys.J12 and Sys.J13 , and then in the simulation function, set Sys.J = [Sys.J12 Sys.J13 Sys.J13] and call pepper . You can then vary Sys.J12 and Sys.J1...

I don't have your experimental data to test esfit , but here is the chili simulation. In this particular case, the values for LLMK can be a lot smaller, which speeds up the simulation. The script demonstrates this. Of course, you need to carefully check this again if you change parameter values, but...

This is indeed a bug - EasySpin was mishandling situations with L=0. This for reporting! This is fixed now in version 6.0.4.

Daniel has identified the problem:

Code: Select all

sys.g=[7.09 4.31 4.19];
sys.S=5/2;

If you use S=5/2, you need to use a g value close to 2. If you use the effective g values, you need to use S=1/2.

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