Temperature Dependent Simulations using garlic

[ct821]

Hi all.

I'm a bit new to EasySpin but I've been using it for my undergraduate thesis where I'm simulating EPR spectra for diradical systems. I am a bit confused on how Temperature-dependent simulations work (I'm using garlic). I ideally want to see secondary peaks when I lower the temperature in Exp but all I'm seeing is an increase in peak intensities.

Any guidance or advice would be suuuper helpful. I'm one of the only few people doing this in my department so it would be nice to have help from across the web

[thanasis]

Currently, garlic is limited to single S = 1/2 systems. There is a support request for diradical systems (https://github.com/StollLab/EasySpin/issues/264).

[katarkon]

The algorhythm for exchange processes in biradical systems is described at https://doi.org/10.1002/cmr.a.21426/.
It is not currently implemented in EasySpin.
Now You may use pepper function for static biradical system either chili function for brownian rotation.

[ct821]

Hi all. Thanks for the reply. I'm currently experimenting with chili at the moment but I'm running into the error: This is an isotropic spin system. chili cannot calculate a slow-motion spectrum.

I've checked other forum post and I've tried to make it look similar but the same error still comes by. Any ideas?

error.png (128.69 KiB) Viewed 17755 times

[katarkon]

What about pepper?

[ct821]

I've also used pepper but I'm not seeing any difference in my signal if I set the Sys.S to [0.5 0.5] vs Sys.S to 1.

[katarkon]

Use 1H nuclei only, drop down 13C ones and define the spin system correctly.
Sys.S = [1/2 1/2];
Sys.Nucs='1H,1H';
Sys.A=mt2mhz([aH 0.0;0 aH]/10);

[ninowili]

I've also used pepper but I'm not seeing any difference in my signal if I set the Sys.S to [0.5 0.5] vs Sys.S to 1.

that is expected if the g-values and all the couplings are the same.