Gaussian polarizable-ion tight binding (Supplemental Data)

<p><strong>This is a collection of input and output files for the publication below.</strong></p> <p>Abstract:</p> <p>To interpret Ultrafast Dynamics experiments on large molecules, computer simulation is required due to the complex response to the laser field. We present a method capable of efficiently computing the static electronic response of large systems to external electric fields. This is achieved by extending the density-functional tight binding method to include larger basis sets and by multipole expansion of the charge density into electrostatically interacting Gaussian distributions. Polarizabilities for a range of hydrocarbon molecules are computed for a multipole expansion up to quadrupole order, giving excellent agreement with experimental values, with average errors similar to those from density functional theory, but at a small fraction of the cost. We apply the model in conjunction with the polarizable-point-dipoles model to estimate the internal fields in amorphous Poly(3-hexylthiophene-2,5-diyl).</p>