an orca data import

[swang]

Hi expert,
I am trying to convert an orca data to easyspin but met some errors. Can anyone help?
the orca file is attached. the extension of files was changed to .m because of the limitation.
Thanks in advance.

Shaofeng

[DanielKlose]

Dear Shaofeng,
here a bit more details would be required to address your problem.
The standard approach to load properties into a new spin system using EasySpin 6.0.0-dev39 gives indeed an error message:

Code: Select all

>> Sys = orca2easyspin('fe_cluster_property.txt');
eulang: Rotation matrix is not orthogonal within 1e-6.
eulang: Rotation matrix is not orthogonal within 1e-6.
eulang: Rotation matrix is not orthogonal within 1e-6.
Error using orca2easyspin_proptxt
EPRNMR_QTensor is not supported.

Did you get the same? Which EasySpin and Orca versions are you using? From Orca, you should also be able to import the *.prop file.
However, as the error message indicates, what calculation did you request in Orca in the eprnmr module?
With the full information of a minimal example that produces the problem, it would be easier to have a detailed look.
Best wishes!

[Stefan Stoll]

There are some known issues with the property file that need to be fixed by ORCA, see here.

Therefore, at the moment it's better to use the actual ORCA output file instead of the ORCA property file when calling orca2easyspin.