Direction of magnetic field

[Matt Krzyaniak]

He was referring to your second section of code above. Without defining a set of euler angles for each nuclei in your system, the crystal symmetry parameter does nothing. There is no way around defining the euler angles for the complete spin system.

[Stefan Stoll]

Hi, I am not sure I understand what you are asking for. Looking at your last script, it looks like you are adding 8x the same 19F hyperfine coupling tensor with the same orientation, since you don't have theta and phi. If the fluorines are all ligands to the same center, then the various 19F ligand hyperfine tensors must have different directions, and you should use theta and phi as Matt has indicated.

Exp.CrystalSymmetry is for the crystal symmetry, not for the local symmetry of the paramagnetic center. It describes symmetry-related sites given the space group of the crystal. E.g., if your crystal is of P222 symmetry, then you can have up to 4 differently oriented sites, each of them giving a separate EPR spectrum.

[Smirnova38]

Exp.CrystalSymmetry is for the crystal symmetry, not for the local symmetry of the paramagnetic center. It describes symmetry-related sites given the space group of the crystal. E.g., if your crystal is of P222 symmetry, then you can have up to 4 differently oriented sites, each of them giving a separate EPR spectrum.

Now I understand. That was my mistake. I thought Exp.CrystalSymmetry - function is related to the local symmetry of the paramagnetic center. It changes a lot Thank you!

[Stefan Stoll]

Glad it works now!