Chemical shift tensors bond polarization model

The bond polarization model gives the chemical shift of an atom a as the sum over the Na bonds of this bond. The bond contributions are formed of a component for the unpolarized bond (which also includes the inner shell contributions to the magnetic shielding) and a polarization term. The bond contributions are represented by a tensor with its principal axes along the basis vectors of the bond coordinate system. The transformation from the bond coordinate system into a common cartesian system is given by the transformation matrix Z). ... 

The semi-empirical bond polarization model is a powerful tool for the calculation of, 3C chemical shift tensors. For most molecules the errors of this model are in the same order of magnitude as the errors of ab initio methods, under the condition that the surrounding of the carbon is not too much deformed by small bond angles. A great advantage of the model is that bond polarization calculations are very fast. The chemical shift tensors of small molecules can be estimated in fractions of a second. There is also virtually no limit for the size of the molecule. Systems with a few thousand atoms can be calculated with a standard PC within a few minutes. Possible applications are repetitive calculations during molecular dynamics simulations for the interpretation of dynamic effects on 13C chemical shift distribution. 

---