Implement ORCA 5 import

StollLab / EasySpin

MATLAB toolbox for Electron Paramagnetic Resonance (EPR) spectroscopy

http://easyspin.org

MIT License

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Implement ORCA 5 import #219

Closed stestoll closed 2 years ago

stestoll commented 3 years ago

ORCA 5 discontinues the binary .prop property file and introduces a new text-based file format. This needs to be implemented in orca2easyspin.

stestoll commented 3 years ago

The problem with the new property file (called job_property.txt for a calculation called job), has a series of peculiarities/bugs. For ORCA 5.0.1, I ran into the following

Under EPRNMR_GTensor, the g tensor is missing. (Eigenvectors and eigenvalues are present).
Under EPRNMR_QTensor, the tensor stored is the hyperfine tensor, not the quadrupole tensor.
Under EPRNMR_QTensor, the principal values are not from the Q tensor, but from the EFG tensor.

The main output file appears to be more reliable in this regard.

stestoll commented 3 years ago

See post on ORCA forum.

iowachem commented 1 year ago

Is this issue fixed in the easyspin version 5.2.35?

stestoll commented 1 year ago

No, only in 6.0.

dinarabdullin commented 1 year ago

Dear Stefan, I still get this issue when I use "_property.txt" file, even with the newest Orca (5.0.4) and EasySpin (6.0.0-dev53) versions. Here is the error message: " eulang: Rotation matrix is not orthogonal within 1e-6. Error using orca2easyspin_proptxt EPRNMR_QTensor is not supported. Error in orca2easyspin "

However, orca2easyspin works fine with the "main" output file (.out) of Orca!

Kind regards, Dinar

cetait commented 1 year ago

See issue https://github.com/StollLab/EasySpin/issues/230, using orca2easyspin with the ORCA output file instead of the property text file should work.

dinarabdullin commented 1 year ago

Thank you Claudia, I just found it myself too:) It would be useful to update the documentation