EasySpin forum

Thanks for the kind reply! I'm actually wondering if the disproportion between the two system can be explained just by the different size. The 1/2 spin system take a few second and a few MB of ram, while this 5/2 spin system (which has basically the same geometrical structure) ran for about 36 hours...

Dear all, we're trying to reproduce EPR spectra of a Manganese-Oxygen Complex starting from a DFT simulation with ORCA package. So far we obtained a .prop file in attachment here: system.prop using the eprnmr section in the ORCA input %eprnmr gtensor 1 nuclei = all Mn {aiso, adip, aorb, fgrad, rho} ...