Hey all!
I am new to simulating EPR using Orca5 and EasySpin and I have an issue.
In order to simulate EPR using EasySpin I have to provide the job.prop file, which should be generated by Orca during the calculation. I had run the calculation from EasySpin documentation:

! UKS B3LYP 6-31G
*xyz 0 2
O 0 0 0
H 0 0 0.98
*

%eprnmr
  gtensor 1
  Nuclei = all H {aiso, adip, aorb, fgrad, rho}
end

but orca didn't create the job.prop file. There are the files it created:
job.out,
job_property.txt,
job.gori.xyz,
job.gbw,
job.densities,
job.ges.

What should I do to get the .prop file created?

The recently released ORCA 5 changed the way it reports properties: instead of a binary .prop file, it uses a plain-text file.

Unfortunately, EasySpin does not yet support ORCA 5, but should be available soon. A corresponding issue is filed.

I would be grateful for an update to when a new version of orca2easyspin will be available. It does not seem to have made it into the new EasySpin version 6.0.0 dev 34.

Kind regards,
Michael

Michael, do you mind sharing your job_property.txt file?

My apologies for replying so late. I do not seem to be able to upload the file as an attachment. But it is so short, that I can post it here directly. I hope this is ok.

Here is the input file (the same as in the orca example on the EasySpin Manual pages):

! UKS B3LYP 6-31G
*xyz 0 2
O 0 0 0
H 0 0 0.98
*

%eprnmr
  gtensor 1
  Nuclei = all H {aiso, adip, aorb, fgrad, rho}
end

Posting the output would be a bit long, but as stated above, the property.txt file is rather short. Here are its contents:

[code]

----------------------- !PROPERTIES! ------------------------

-----------------------------------------------------------

$ SCF_Energy
description: The SCF energy
geom. index: 1
prop. index: 1
SCF Energy: -75.6750342184

-----------------------------------------------------------

$ DFT_Energy
description: The DFT energy
geom. index: 1
prop. index: 1
Number of Alpha Electrons 4.9999994468
Number of Alpha Electrons 3.9999996719
Total nuber of Electrons 8.9999991186
Exchange energy -6.8026824719
Correlation energy -0.3577832477
Correlantion energy NL 0.0000000000
Exchange-Correlation energy -7.1604657195
Embedding correction 0.0000000000

-----------------------------------------------------------

$ Calculation_Info
description: Details of the calculation
geom. index: 1
prop. index: 1
Multiplicity: 2
Charge: 0
number of atoms: 2
number of electrons: 0
number of frozen core electrons: 1
number of correlated electrons: 0
number of basis functions: 11
number of aux C basis functions: 0
number of aux J basis functions: 60
number of aux JK basis functions: 0
number of aux CABS basis functions: 0
Total Energy -75.675034

-----------------------------------------------------------

$ SCF_Electric_Properties
description: The SCF Calculated Electric Properties
geom. index: 1
prop. index: 1
Filename : epr.scfp
Do Dipole Moment Calculation : true
Do Quadrupole Moment Calculation : false
Do Polarizability Calculation : false
** Dipole moment part of electric properties **
Magnitude of dipole moment (Debye) : 1.9806474692
Electronic Contribution:
0
0 0.000000
1 0.000000
2 -0.084830
Nuclear Contribution:
0
0 0.000000
1 0.000000
2 0.864061
Total Dipole moment:
0
0 0.000000
1 0.000000
2 0.779231

-----------------------------------------------------------

$ EPRNMR_GTensor
description: Electronic g tensor
geom. index: 1
prop. index: 1
Source density: 1 SCF
Spin multiplicity: 2
g tensor:
0 1 2
0 0.573856 0.818956 -0.000000
1 0.818956 -0.573856 -0.000000
2 -0.000000 -0.000000 -1.000000
G eigenvalues:
0 1 2
0 2.002135 2.007090 2.076749

-----------------------------------------------------------

$ EPRNMR_ATensor
description: Hyperfine A tensor
geom. index: 1
prop. index: 1
Number of stored nuclei 1
Source density: 1 SCF
Spin multiplicity: 2
Nucleus: 1 H
Isotope: 1
Nuclear Spin: 0.5
Prefactor (MHz): 533.551395
Raw A tensor (MHz):
0 1 2
0 -127.193604 18.026629 0.000000
1 18.026541 -114.097622 0.000000
2 0.000000 0.000000 22.779659
A Tensor eigenvectors:
0 1 2
0 0.000000 0.573841 -0.818967
1 0.000000 0.818967 0.573841
2 1.000000 -0.000000 0.000000
A Eigenvalues:
0 1 2
0 22.779659 -101.466615 -139.824611
A(iso) -72.837189

-----------------------------------------------------------

$ EPRNMR_QTensor
description: Electric Field Gradient Q tensor
geom. index: 1
prop. index: 1
Number of stored nuclei 1
Source density: 1 SCF
Spin multiplicity: 2
Calculate RHO(0): true
Nucleus: 1 H
Isotope: 1
Nuclear Spin: 0.5
Prefactor (MHz): 0.002858
Raw Q tensor (MHz):
0 1 2
0 -127.193604 18.026629 0.000000
1 18.026541 -114.097622 0.000000
2 0.000000 0.000000 22.779659
Q Tensor eigenvectors:
0 1 2
0 0.573840 0.818967 0.000000
1 0.818967 -0.573840 0.000000
2 0.000000 0.000000 -1.000000
Q Eigenvalues:
0 1 2
0 -0.191746 -0.266909 0.458655
Q(iso) -0.000000
Electron density at nucleus 0.423089

-------------------------------------------------------------

----------------------- !GEOMETRIES! ------------------------

-------------------------------------------------------------

------------------------ !GEOMETRY! -------------------------
Number of atoms: 2
Geometry Index: 1
Coordinates:
0 O 0.000000000000 0.000000000000 0.000000000000
1 H 0.000000000000 0.000000000000 0.980000000000
[/code]

I hope this helps!

Thanks. We are working on getting this implemented.

Great news. Thank you. If you need any further output files or additional information, please do not hesitate to ask!

Best wishes,
Michael