I am a beginner of easyspin and matlab and would like to ask for your help with the difficulties that I am facing. After setting up a calculation on Orca, then using easyspin with command orca2easyspin(.prop file).
And then, I want to simulate the EPR spectrum from the parameters of cationradical of BINOL (1,1'-bi-2-naphthol) using garlic.
I am wondering how I can get the EPR simulation spectrum using Easyspin?
I watched a video that explains how to simulate a hydroxyl radical (https://www.youtube.com/watch?v=SDyPSNDTAi4) using pepper.
However, I'm not sure how to simulate an EPR spectrum of a large molecule (in my case, BINOL).
Thank you very much for your swift reply and suggestion.
I checked a page of "biphenyl.m" (Biphenyl radical anion ).
The script only considers protons (H), not carbons (C).
In some case, it is better to consider other atoms such as carbon, but I little bit confuse how to decide atoms that I should consider.
The A values are important, but I am not sure about the threshold.
I add the all atoms that have small A values (below 1 MHz) and succeed in simulation of my target molecule.
I will also try to add all atoms (not excluding atoms showing small A).