EasySpin forum

I suggest that spin system with 29 nuclei is extremely large. Firstly, all of C nuclei may be droped. Secondly, other nuclei with small HFC constants may be excluded too. The functions nucspinrmv or nucspinkeep may help in this. At third, I don't shure that perturbation method is appropriate choise...

Hi all, I want to simulate epr spectrum by using orca2easyspin. Then first I calculated epr tensors by orca (.prop file), and using orca2easyspin generate further data. I got such information: Sys = S: 1 xyz: [29X3 double] Charge: 0 g: [2.0022 2.0028 2.0037] gFrame: [0.1510 1.1134 -1.8332] Nucs: 'N,...