Problem with orca2easyspin, nq tensor

[Mantas_Sim]

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:

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]

And here is the spin Hamiltonian parameters after calling orca2easyspin('es.prop') (I have attached the prop file).

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]

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

[Stefan Stoll]

This is clearly a bug - thanks for reporting! We'll look into this and fix it asap.

[Stefan Stoll]

The problem is fixed in version 5.1.5, which just posted on the website.

[Mantas_Sim]

Thanks for a quick fix!