EasySpin forum

I have encountered unexpected behaviour from the spectral construction engine in garlic. I have included a very short code snippet as an example to demonstrate this. It appears that the engine is unable to evaluate the `explicit' accumulation method for a pure Gaussian line shape. I have reproduced ...

Thank you for your reply. I am slightly confused by your reply, please can you clarify the situation? When you stated that the simple summation is applied to all transitions did you mean this is applied only to the (all) transitions of the triangles which contain looping transitions and the 1-D proj...

This is very helpful, thank you Stefan! Does this mean that in the case of looping transitions the simple orientational point summation is applied to the entire grid or just to the looping triangles? If the latter is used, does this mean that the weights of the points contributing to a looping trian...

For the case of looping transitions how does EasySpin determine when to stop subdividing a looping triangle? Then, how does EasySpin handle remaining looping triangles once the threshold has been met, does it simply discard them from the final spectral construction?

Using EasySpin 6.0.0-dev.20 I have been trying to compute the resonant fields for the spin system described below: Sys.S = [1 7/2]; Sys.g = [1.995; 1.98]; Sys.D = [661 -153; 3000 200]; Sys.J = 0; Sys.Dip = 0; Exp.mwFreq = 95; Exp.Range = [2500 4500]; nKnots = 31; [phi,theta,weight] = sphgrid(Symm(Sy...