EasySpin forum

Hi,

I am sorry for this basic question, but I am new to using both easyspin and looking at EPR parameters.
I have done some calulations of EPR parameters in orca and I am now looking at the A-values and I see that orca and easyspin gives them to me in different orders.

In the orca output file this is what i get:

-------------------------------------------------------------------
Atom | Alpha Beta Gamma | Ax Ay Az
| [degrees] | [MHz]
-------------------------------------------------------------------
20Cu 1.0 89.4 3.2 -759.38 -197.44 -190.11
0N -20.7 9.6 -58.9 33.69 20.21 19.95
7N -2.1 88.9 1.8 29.28 29.53 55.61
15N 42.7 12.9 39.6 34.30 20.60 20.35
-------------------------------------------------------------------

And when I use easyspin:

Sys = orca2easyspin('orca.prop')
Sys.A

I get:

ans =

19.9478 20.2134 33.6877
29.2777 29.5252 55.6089
20.3540 20.5983 34.2966
-190.1125 -197.4442 -759.3776

Can someone please help me to understand why they are given in different orders?

For a complete comparison, you need to look at the Euler angles in Sys.AFrame as well.

Thank you!