Standard Response Calculation of Electric Dipole Polarizability and Specific Optical Rotation Power Densities

Abstract

A time‐dependent method has been developed to solve the standard response equation for the calculation of dynamic molecular property densities, endowed with the characteristic of being origin‐invariant, entirely in the atomic orbital basis at both HF and DFT level of theory. The method has been tuned in particular for the calculation of origin‐independent electric dipole polarizability density and specific rotation power density. Some demonstrations are given for the hexabenzocoronene molecule and the Tröger base.