Unrecognized field name "q".

[radzikovitsky]

Hello,

I am using easyspin (v6.0.0-dev.38) with orca5 to compute epr spectra of paramagnetic diruthenium complexes.
I am trying this:

Code: Select all

Sys = orca2easyspin('filename.out');
Sys.lwpp = 1;
Exp.mwFreq = 9.5;
Exp.Temperature = 500;
Exp.Range = [315 350];
pepper(Sys, Exp)

with orca5 input below:

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! HF def2-svp d3bj cpcm(water)

*xyzfile 0 2 xyz_file.xyz

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

While it works perfectly with the example calculation from manual, when I try doing this to my output files, I get

Code: Select all

Unrecognized field name "q".

Error in validatespinsys

Error in pepper

Error in pepper.

How ths problem could be solved?

[Stefan Stoll]

This looks like a bug. Can you please post your ORCA5 output file? Then we can try to reproduce the bug and fix it.