Error in line 48
Posted: Tue Jul 02, 2019 12:55 pm
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):
The experimental parameters I have included based on my experimental spectrum for this complex are:
Any help would be greatly appreciated, Thank You!
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]Code: Select all
Exp =
struct with fields:
Temperature: 4
mwFreq: 9.3846
Range: [300 400]