I am a new one in learning Easyspin software.
Now, I am trying to simulate the EPR signal for diirradium complex from the result of DFT calculation.
can anyone please explain how to do that.
i am facing difficulties
With kind regards.
EPR data from DFT calculation
EPR data from DFT calculation
-
Stefan Stoll
- EasySpin Creator
- Posts: 1127
- Joined: Mon Jul 21, 2014 10:11 pm
- Location: University of Washington
Re: EPR data from DFT calculation
If you used ORCA to calculate spin Hamiltonian parameters, you can directly import them into MATLAB/EasySpin using orca2easyspin.