New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

Abstract

Interaction-induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO-(HF)(n) and N(2)-(HF)(n), n = 1-9 hydrogen-bonded complexes are evaluated within the finite field approach using the Hartree-Fock, density functional theory, Møller-Plesset second-order perturbation theory, and coupled cluster methods, and the LPol-n (n = ds, dl, fs, fl) basis sets. To compare the performance of the different methods with respect to the increase of the complex size, we consider as model systems linear chains of the complexes. We analyze the results in terms of the many-body and cooperative effects.