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Hi All, I've asked several questions about a room temperature epr simulation on the forum, while many suggestions have been offered and tried with no luck. I decide to post it one more time with all information, and to seek helpful advice on that. The raw room temperature epr spectrum is shown below...

Interestingly, I am having a trouble making my spectrum look asymmetrical, and I tried your script, everything looks normal. Hope someone can explain this.

The theory underlying chili is unfortunately very memory-demanding, since it runs in Liouville space instead of Hilbert space. Each additional nitrogen nucleus increases matrix sizes by a factor of 3^2 = 9. For two electrons and four 14N, the matrices are 100k x 100k. You might also want to check o...

You may try to reduce the basis ( Opt.LLKM ) to decrease the memory consumption. Your spin system is too large for default basis. You may check it with Opt.Verbosity=1 . Also You may write custom simulation function using resfields and arbitrary line broadening. Or use pepper with separate output, ...

You might be seeing some motional effects. In order to simulate them, you will need the principal values of all hyperfine tensors, plus a rotational correlation time (which might be anisotropic if the biradical is an elongated molecule like the one in your link.) Hi Stefan, Thanks for your help! Be...

Hi All, I have a specific question about simulation of room temperature isotropic EPR of a biradical system with two spins strongly exchange coupled. The problem is, the spectra will be quite asymmetrical compared to single radical spectra. An example is shown below where I found online. https://www...

Sys.A is matrix that consists of blocks: if (ei-nj) is the coupling between electron i and nucelus j, Sys.A looks like [ [e1-n1] [e2-n1]; [e1-n2] [e2-n2]; [e1-n3] [e2-n3]; [e1-n4] [e2-n4]; [e1-n5] [e2-n5]; ] each of these blocks can be one, two or three numbers, or a 3x3 matrix. but they all need t...

Hi All, I don't have a lot of experience on a exchange coupled system or more complicated spin system, so I might have a lot of basic questions on that. I have questions for building up hyperfine matrix for an exchange coupled system since I didn't see a lot of discussion and case study here. I have...

Hi I'm a relative new bee in EPR simulation, and just recently when I was seriously simulating a spectrum of a radical I found a issue. It might be a negligible question but I tried to search the forum and didn't find an answer. The question is about the effect with different data points between sim...