Site-specific polarizabilities from analytic linear-response theory

We present an implementation of the partitioning of the molecular polarizability tensor (Krishtal et al. (2006) [15]) that explicitly employs the first-order electronic density from linear-response coupled-perturbed Kohn–Sham calculations. This new implementation provides a simple and robust tool to perform the partitioning analysis of the calculated electrostatic polarizability tensor at negligible additional computational effort. Comparison with numerical results for Si3 and Na20, and test calculations in all-trans-polyacetylene oligomeric chains up to 250 Å long show the potential of this methodology to analyze the response of large molecules and clusters to electric fields.