EasySpin forum

Hello!

I'm very new to MatLab, I'm messing around with Easyspin because I want to use the program for research purposes. I've run an Orca calculation for hexa-aquo Manganese [2+] with epr output (see input file attached).

I checked the output file to make sure that hyperfine values were calculated for the atoms I specified (and I specified atoms that were unnecessary in addition to the Mn atom just to see what Orca would spit out), and yet when I run the orca2easyspin for the .prop file (posted below because the file type was not allowed):

The line in orca that I specified post-xyz information was:

%eprnmr
gtensor 1
Nuclei = all H {aiso, adip, aorb, fgrad, rho}
Nuclei = all O {aiso, adip, aorb, fgrad, rho}
Nuclei = all Mn {aiso, adip, aorb, fgrad, rho}
DTensor ssandso
DSOC cp # qro, pk, cvw
DSS uno # direct
end

When I attempted to import the resulting .prop file, I received the following:

Sys =

struct with fields:

S: 2.5000
xyz: [19×3 double]
Charge: 2
g: [2.0029 2.0031 2.0039]
gFrame: [0.7865 0.2444 -2.8809]
Nucs: []

And when I then added Nucs via Sys.Nucs = '', specified line widths, etc, and attempted to run saffron, I got:

Error using saffron
No hyperfine tensors A given for the 1 electron spins and 1 nuclei in
the system!

Error in saffron

After looking at this forum for a few minutes, it seems obvious that orca2easyspin is not importing the hyperfine information that I know is in the output file. Any assistance would be greatly appreciated.

Best

This appears to be an ORCA bug. The hyperfine information is not stored in the .prop file, even though it should. Which version of ORCA are you using?

Hey Stefan, thanks for getting back to me! The version of Orca that we have on our cluster appears to be 4.0.0.2, at least the download folder has it as orca_4_0_0_2_linux.

Please provide the complete ORCA input file.