EasySpin forum

Three files are uploaded in the file exchange part of the forum:
1) EDNMR.m – this is the simulation program analogous to the salt easyspin program. It can support S=1/2 spin systems with more than 1 nucleus. Its input entries (Sys, Exp, Opt) are essentially the same as salt.
2) test_script_EDNMR_14N.m – this script includes a set of input parameters used to calculate a typical 14N-EDNMR spectrum measured for a nitroxide radical.
3) test_script_EDNMR_14N_2H.m – this script is the same as above but includes a input parameters for a second nucleus (2H) which allows the set of combination peaks for this system to be calculated.

Hello,

First, thank you very much for putting your EDNMR scripts together for public use, as I am very interested to run some EDNMR simulations. However, what should one do if simulations for systems with spin greater than 1/2 are required? For example, how were the Class 1 and Class 2 Mn EDNMR simulations (S = 3) performed in the 2014 Science paper by Cox et al.?

Sincerely,
Alex