Implement ORCA 5 import

[stestoll]

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

[stestoll]

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]

See post on ORCA forum.

[iowachem]

Is this issue fixed in the easyspin version 5.2.35?

[stestoll]

No, only in 6.0.

[dinarabdullin]

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]

See issue #230, using orca2easyspin with the ORCA output file instead of the property text file should work.

[dinarabdullin]

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