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.
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.
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.
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.