How can dipole polarizability tensors of atoms in molecules be calculated using AIMAll?
The components of a molecular dipole polarizability tensor can be calculated as the set of first derivatives of the molecular dipole moment components with respect to the components of an applied electric field, the derivatives being evaluated at the zero-field point. The same is true of an atom in a molecule. To calculate the atomic dipole derivatives it is necessary to use numerical differentation since the atomic surfaces (being defined by the electron density distribution) are dependent on the electric field. A spreadsheet might be helpful.
