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Extracting information from orca output by hand?
Posted: Fri Oct 01, 2021 2:50 am
by 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
Re: Extracting information from orca output by hand?
Posted: Fri Oct 01, 2021 4:37 pm
by 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.
Re: Extracting information from orca output by hand?
Posted: Thu Feb 24, 2022 1:33 pm
by Stefan Stoll
orca2easyspin is now updated in v6.0.0-dev.38. It supports ORCA 5.