Problem with orca2easyspin, nq tensor
Posted: Tue Oct 04, 2016 10:48 am
Dear Stefan,
I have some problems with orca2easyspin function. It seems that it imports the components of the efg tensor and then directly assigns them to Sys.Q = [Qxx, Qyy, Qzz] which is the quadrupole tensor. As an example I took an Orca script (hydroxyl.oif) you have provided in the manual.
Here is the result of the output:
And here is the spin Hamiltonian parameters after calling orca2easyspin('es.prop') (I have attached the prop file).
Note that the efg tensor was directly assigned to Sys.Q. Shouldn't the quadrupole tensor be Q = [-0.0648 -0.0902 0.1550] ? Or I am missing something here?
ES 5.1.4
Orca 3.0.3
Matlab 7.11
Wishes,
Mantas
I have some problems with orca2easyspin function. It seems that it imports the components of the efg tensor and then directly assigns them to Sys.Q = [Qxx, Qyy, Qzz] which is the quadrupole tensor. As an example I took an Orca script (hydroxyl.oif) you have provided in the manual.
Here is the result of the output:
Code: Select all
Raw EFG matrix (all values in a.u.**-3):
-0.1918 0.0023 0.0000
0.0023 -0.2668 0.0000
0.0000 0.0000 0.4587
V(El) 1.0678 0.9926 -2.0604
V(Nuc) -1.2595 -1.2595 2.5191
---------- ---------- ----------
V(Tot) -0.1918 -0.2669 0.4587
Orientation:
X -0.9995431 0.0302263 0.0000000
Y -0.0302263 -0.9995431 0.0000000
Z 0.0000000 -0.0000000 1.0000000
Quadrupole tensor eigenvalues (in MHz;Q= 0.0029 I= 1.0)
e**2qQ = 0.310 MHz
e**2qQ/(4I*(2I-1))= 0.078 MHz
eta = 0.164
NOTE: the diagonal representation of the SH term I*Q*I = e**2qQ/(4I(2I-1))*[-(1-eta),-(1+eta),2]
Code: Select all
xyz: [2x3 double]
g: [2.0022 2.0068 2.0785]
gFrame: [-3.1114 0 0]
Nucs: 'H'
A: [23.0730 -101.3792 -139.7352]
AFrame: [3.9386e-013 1.5708 1.5406]
Q: [-0.1918 -0.2669 0.4587]
QFrame: [-3.1114 0 0]
ES 5.1.4
Orca 3.0.3
Matlab 7.11
Wishes,
Mantas