EasySpin forum

Hello, I am using easyspin (v6.0.0-dev.38) with orca5 to compute epr spectra of paramagnetic diruthenium complexes. I am trying this: Sys = orca2easyspin('filename.out'); Sys.lwpp = 1; Exp.mwFreq = 9.5; Exp.Temperature = 500; Exp.Range = [315 350]; pepper(Sys, Exp) with orca5 input below: ! HF def2-...

Hey all! I am new to simulating EPR using Orca5 and EasySpin and I have an issue. In order to simulate EPR using EasySpin I have to provide the job.prop file, which should be generated by Orca during the calculation. I had run the calculation from EasySpin documentation: ! UKS B3LYP 6-31G *xyz 0 2 O...