Molecular dipole moments and polarizabilities from local density functional calculations: Application to DNA base pairs

Abstract

First principles local density functional (LDF) calculations have been performed on a number of molecules to evaluate the use of this method in the theoretical prediction of electrical properties. Calculated dipoles and dipole polarizabilities show good agreement with both experimental and ab initio results based on second-order Mo/ller–Plesset perturbation theory (MP2) calculations. Application to DNA base pairs provides information on the degree of nonadditivity in these interactions, as well as an example of the usefulness of LDF in the calculation of the properties of large molecular systems.