Extracting information from orca output by hand?

[Michael Patzschke]

Dear all,

at the moment orca 5.x cannot be used to generate input for EasySpin as the .prop file is missing. Is there any documentation how orca_easyspin extracts the relevant information from the orca output? Then we could proceed by getting the relevant information by hand. I would appreciate any help in this matter.

Kind regards,
Michael

[Stefan Stoll]

We are working on updating orca2easyspin to be able to read the ORCA 5 new property file format. It should be available soon.

Whereas the old format was binary, the new one is human readable. It is possible to just copy&paste values of tensors manually for now.

[Stefan Stoll]

orca2easyspin is now updated in v6.0.0-dev.38. It supports ORCA 5.