EasySpin forum

Dear colleagues, I am a bit desperate and I hope I can get some help here. I am trying to calculate the hyperfine coupling for a Np compound using orca. There is a slight problem, orca does not seem to have any data stored for Np nuclei. I have tried getting help from the orca mailing list numerous ...

Great news. Thank you. If you need any further output files or additional information, please do not hesitate to ask!

Best wishes,
Michael

My apologies for replying so late. I do not seem to be able to upload the file as an attachment. But it is so short, that I can post it here directly. I hope this is ok. Here is the input file (the same as in the orca example on the EasySpin Manual pages): ! UKS B3LYP 6-31G *xyz 0 2 O 0 0 0 H 0 0 0....

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 ...

I would be grateful for an update to when a new version of orca2easyspin will be available. It does not seem to have made it into the new EasySpin version 6.0.0 dev 34.

Kind regards,
Michael