Comment on “Calculation of ab initio dynamic hyperpolarizabilities of polymers” [J. Chem. Phys. 110, 2717 (1999)

Abstract

We evaluate the static and dynamic electronic longitudinal polarizability and first hyperpolarizability of infinite poly-water by using the same geometry, the same orientation and the same basis set as Otto et al. but by applying the finite oligomer technique. We show that for the first hyperpolarizability, the polymeric values per unit cell calculated by Otto et al. are inconsistent by several orders of magnitude with respect to the infinite oligomer limit.