EasySpin forum

Dear Dr. Krzyaniak:

Thank you very much for your kind and prompt answer. I now understand much better the easyspin program. Indeed, I forgot to compute the ZFS. I will have to redo the ORCA calculation and try again.

All the best,
JM

Hello: I am trying to simulate a spectrum from an ORCA calculation. I followed the steps from the "Importing EPR parameters from ORCA" section on the website and successfully obtained the spectrum of the test molecule. However, when I tried it with my molecule the calculation kept hanging ...