EasySpin forum

Hello. I am a newbie in using easyspin. I'm trying to understand how it works/
First, i did optimization by orca, second, i calculated %eprnmr properties.
I have an organic radical with unpaired electron which interacts with two atoms of N.

• xyz 0 2
  C -5.603137000 0.707215000 -1.435111000
  C -5.640055000 -0.335955000 0.565801000
  C -5.899885000 -1.271147000 -0.392844000
  C -5.883173000 -0.608874000 -1.660011000
  H -5.543897000 -0.423379000 1.632519000
  H -6.087733000 -2.316156000 -0.209485000
  N -5.461207000 0.889112000 -0.068739000
  H -6.072403000 -1.053473000 -2.622634000
  H -5.504413000 1.538401000 -2.110414000
  C -5.056285000 2.076616000 0.557495000
  C -4.385172000 3.011757000 -0.091790000
  C -3.824067000 3.711888000 -1.071103000
  N -3.325415000 4.377154000 -1.903341000
  C -7.086223000 2.165717000 3.730721000
  C -6.734550000 1.984753000 2.401654000
  C -6.137740000 2.601301000 4.651538000
  C -4.839288000 2.872148000 4.234916000
  C -4.485961000 2.706446000 2.902559000
  C -5.428768000 2.251332000 1.979484000
  H -6.413482000 2.731044000 5.690133000
  H -8.099911000 1.963802000 4.051251000
  H -7.468846000 1.643489000 1.684701000
  H -3.476875000 2.911265000 2.570799000
  H -4.098527000 3.207790000 4.948592000
  *

Then i'm trying to tell matlab about .prop file, and i don't have Aframe, Qframe, etc. And i have this:
S: 0.5000
xyz: [24×3 double]
Charge: 0
g: [2.0024 2.0030 2.0039]
gFrame: [2.8936 1.7646 -2.4357]
Nucs: 'H,H,N,H,H,N,H,H,H,H,H'
A: [11×3 double]
AFrame: [11×3 double]
Q: [11×3 double]
QFrame: [11×3 double]

Please help to know how it works and simulate EPR spectra.

You can use this spin system structure directly for simulating the EPR spectrum. See here for an example: https://easyspin.org/easyspin/documentation/orca.html

Stefan Stoll wrote: ↑Tue Nov 17, 2020 5:46 pm

You can use this spin system structure directly for simulating the EPR spectrum. See here for an example: https://easyspin.org/easyspin/documentation/orca.html

Thank you, but I saw this instruction, and I've already used it for paramagnetic complex with Mn, where this ion (2+) is one paramagnetic item in the system, so i did ORCA calculation with "All Mn", and there was no problem with Matlab "Qfarme" and "Aframe". The problem appeared when it needs to set more the one atom, in this radical unpaired electron interacts with two atoms of N.

From what you posted, it looks like the spin system structure contains the AFrame and QFrame fields. Do you get an error when trying to simulate this system? If yes, post a short script that reproduces the error.

Stefan Stoll wrote: ↑Tue Nov 17, 2020 9:30 pm

From what you posted, it looks like the spin system structure contains the AFrame and QFrame fields. Do you get an error when trying to simulate this system? If yes, post a short script that reproduces the error.

I did Orca calculation with "All N" (2N in system), file .prop in matlab looks like:

S: 0.5000
xyz: [24×3 double]
Charge: 0
g: [2.0024 2.0030 2.0039]
gFrame: [2.8936 1.7646 -2.4357]
Nucs: 'N,N'
A: [2×3 double]
AFrame: [2×3 double]
Q: [2×3 double]
QFrame: [2×3 double]

This spin system looks ok. What is the error you get?