Missing .prop file

[radzikovitsky]

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:

Code: Select all

! 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?

[Stefan Stoll]

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.

[Michael Patzschke]

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

[Stefan Stoll]

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

[Michael Patzschke]

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):

Code: Select all

! 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!

[Stefan Stoll]

Thanks. We are working on getting this implemented.

[Michael Patzschke]

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

Best wishes,
Michael