Density functional study of the static longitudinal polarizability of model polymeric chains

Abstract

We present the results of calculations of the static longitudinal polarizability of model molecular hydrogen chains of increasing length using density functional methods. The study considers the performance of different functionals, different basis sets, and the influence of the degree of bond length alternation. Significant differences in the asymptotic values are obtained in comparison with recent studies which have rigorously assessed the effects of more traditional methods of taking into account electron correlation corrections on coupled Hartree–Fock results. © 1995 John Wiley & Sons, Inc.