EasySpin forum

Hi All,

I am a beginner of easyspin and matlab and would like to ask for your help with the difficulties that I am facing. After setting up a calculation on Orca, then using easyspin with command orca2easyspin(.prop file), I got this information:
Sys =

S: 0.5000
xyz: [48x3 double]
Charge: -1
g: [2.0024 2.0025 2.0031]
gFrame: [-1.5708 1.9937 1.5709]
Nucs: 'N,H,H,H,H,H,H,H,H,H,H,H,B,H,H,H,H,H,H,H,H,H,H,B'
A: [24x3 double]
AFrame: [24x3 double]
Q: [24x3 double]
QFrame: [24x3 double]

I wondering how I can get the EPR simulation spectrum from this calculation? Is that possible to get the hyperfine coupling constants (in mT) from the Orca output file?

Thanks

Regards,
MA

For simulating a solution spectrum, use garlic, for solid-state use pepper. In the latter case, you might have to trim a few nuclei with weak HF coupling, using orca2easyspin.

To convert the HF coupling values (which are in MHz) to mT, use

Thank you very much, Stefan Stoll.

Regards,
MA

Thank you