EasySpin forum

Dear Stefan,

thank you very much for your helpful suggestions.

Best,
Urwald

Hi Stefan, I am using EasySpin 5.2.28. As an example I am using the [FeFCl5]3- complex, which has a sixtet ground state. I attached the corresponding .prop file of the CAS(5,5) calculation. Some relevant informations from the output: -------------------------------------------- ZERO-FIELD SPLITTING ...

Dear all, I am using ORCA v.4.2.1 for calculating the g-tensors and I am importing the results to EasySpin using the orca2easyspin-function. When I am using DFT everything works fine. However, when I calculate the g-tensor with CAS-SCF pepper terminates with an error: Error using eulang eulang: Dete...