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This is a bug. It occurs when the spectrum consists of a single line, like in your 12C case, and no Lorentzian broadening is given.

As a workaround, add a bit of Lorentzian broadening.

To get parallel mode in version 6, use Exp.mwMode instead of Exp.Mode.

If no temperature is given, EasySpin uses a scaling factor of 1/(2*prod(I+1), where I the vector of all nuclear spins in the system. For a single 31P nucleus, this gives the additional factor of 1/2.

Here is a quick example for 4 spins on the vertices of a square: clear, clc Sys.S = [1/2 1/2 1/2 1/2]; a = 0.8; % edge length of square, in nm r = a*[1 0 0; 0 1 0; -1 0 0; 0 -1 0].'/2; % vertices of square in xy plane % Calculate all dipolar coupling tensors and add to spin system Sys.ee = []; g = 2...

Have a look here: https://github.com/StollLab/EasySpin/bl ... ham_ezho.m

gFrame is taken into account for gStrain, i.e. the g and the gStrain matrix are always collinear.

It looks like you are using EasySpin 5.2.x. Try using 6.0.0-dev.x, where such models are a lot easier to implement.

EasySpin has these terms implemented, but they are not particularly well documented. Use Sys.Ham310 , Sys.Ham312 , Sys.Ham314 to specify the parameters for a spin Hamiltonian term cubic in magnetic field (3) and linear in spin (1). The final digit 0, 2, 4 refers to the rank of the tensor. For B 3S t...

Asymmetric g and A matrices are kept and used as defined in the spin system structure, they are not symmetrized by EasySpin.

It is currently not possible to do this.

What specific form does the Hamiltonian have that you would like to add? Is it formulated in terms of spin operators?

Maybe this can be added to EasySpin.

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