Error in NICS computation - hnd giaox: geom tag to element failed


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Talking about this with our experts I learned that the separation of the total shielding tensor into a diamagnetic and paramagnetic term is to some degree arbitrary. Only the total shielding tensor, the isotropic, and the anisotropic quantities have physical significance. As you can see those terms come out the same. The definition of diamagnetic and paramagnetic terms, however, has recently changed. I believe that change was related to something to do with the gauge invariance (but I could be wrong on that point).

Best wishes, Huub