EPR simulation_Orca2easyspin_need help

[minhan2012]

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

[Stefan Stoll]

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

Code: Select all

Sys = orca2easyspin(...);
A_mT = mhz2mt(Sys.A,mean(Sys.g))

[minhan2012]

Thank you very much, Stefan Stoll.

Regards,
MA

[minhan2012]

Thank you