Error in line 48

[collrp0]

Hello everyone,

I am trying to plot a simulated spectrum using pepper from properties calculated using Orca, but the job is killed, referencing "line 48". This is my first time using EasySpin, so I am not sure how to resolve this issue.

The spin system, which includes two Rh, two S, and two N atoms, is shown below as taken from the .prop file (I have removed C and H):

Code: Select all

 S: 0.5000
       xyz: [70×3 double]
    Charge: 1
         g: [2.0049 2.0101 2.0156]
    gFrame: [-1.1355 1.2202 1.4561]
      Nucs: 'Rh,Rh,S,S,N,N'
         A: [6×3 double]
    AFrame: [6×3 double]
         Q: [6×3 double]
    QFrame: [6×3 double]

The experimental parameters I have included based on my experimental spectrum for this complex are:

Code: Select all

Exp = 

  struct with fields:

    Temperature: 4
         mwFreq: 9.3846
          Range: [300 400]

Any help would be greatly appreciated, Thank You!

[Stefan Stoll]

Please post the complete error message displayed in the command window.