EasySpin forum

From what you posted, it looks like the spin system structure contains the AFrame and QFrame fields. Do you get an error when trying to simulate this system? If yes, post a short script that reproduces the error. I did Orca calculation with "All N" (2N in system), file .prop in matlab loo...

You can use this spin system structure directly for simulating the EPR spectrum. See here for an example: https://easyspin.org/easyspin/documentation/orca.html Thank you, but I saw this instruction, and I've already used it for paramagnetic complex with Mn, where this ion (2+) is one paramagnetic i...

Hello. I am a newbie in using easyspin. I'm trying to understand how it works/ First, i did optimization by orca, second, i calculated %eprnmr properties. I have an organic radical with unpaired electron which interacts with two atoms of N. xyz 0 2 C -5.603137000 0.707215000 -1.435111000 C -5.640055...