EasySpin forum

lulunulibiye

Hi all， For the same system, the simulation using perturbation theory and the simulation using matrix diagonalization affect the peak position and spectrum shape. Why is there such a big difference? I read on the easyspin website that perturbation theory does not work for electron spins with S>1/2. ...

lulunulibiye

Hi all，

What are the meanings of these two lines of commands? I couldn’t find their meanings on the easyspin website.
Opt.Threshold.Probe = 1e-4;
Opt.Threshold.Pump = 1e-4;

Thanks
Regards,
Lu

lulunulibiye

Hi all， The system I am studying is photosystem 2, which has four manganese. When using easyspin to draw the energy level diagram, matlab prompts that there is insufficient memory. When using matrix diagonalization to simulate the EPR spectrum, it also prompts that there is insufficient memory. But ...

lulunulibiye

Hi all，

Is the rhombograms in Figure 2 in the literature simulated by easyspin? If so, how to simulate it?
https://dx.doi.org/10.1021/jacs.0c01351

Thanks
Regards,
Lu

lulunulibiye

Hi all，

Is the A B C in Figure 2 in the literature simulated by easyspin? If so, how to simulate it?
DOI：10.1126/science.1254910

Thanks
Regards,
Lu

lulunulibiye

Thank you for your reply. It is the problem of the version of easyspin I downloaded that makes it impossible to read the property.text file. Now the problem has been solved by using easyspin6.0.0, thank you again

lulunulibiye

Thanks for the rapid reply.
I should be in the correct folder EPRtest that contains the property.txt file. Entering pwd showed the correct EPRtest folder. The folder above MATLAB and the current folder below both contain property.txt file.How should I solve it?

lulunulibiye

Hi all， I am a beginner of easyspin and matlab and wouid like to ask for your help with the difficulties that I am facing.orca5.0.3 calculates the EPR and generates the property.text file, but the property.text file cannot be read by using orca2easyspin, and matlab prompts that orca2easyspin is used...

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Search found 8 matches

Simulations using perturbation theory are very different from spectrogram simulations using matrix diagonalization

The meaning of the two lines of command

matlab prompts insufficient memory

How to simulate Rhombograms in this literature

How to simulate the spectrum in this literature

Re: How to read property.text file using orca2easyspin;hydroxyl spectrum

Re: How to read property.text file using orca2easyspin;hydroxyl spectrum

How to read property.text file using orca2easyspin;hydroxyl spectrum