Polarizabilities of small annulenes from Cholesky CC2 linear response theory

Using recently developed algorithms based on Cholesky decomposition of two-electron integrals to compute response properties at the correlated level, the static and dynamic (at 589 nm) polarizabilities of [4n+2]-annulenes (n=1, 2, 3, 4) have been calculated. The results show that the perpendicular component increases along the series linearly with the number of double bonds. The in-plane static polarizability is also increasing linearly with the area of the aromatic ring in the case of the delocalized species. However, linearity is lost for the localized conformations and for the dynamic polarizability. © 2004 Elsevier B.V. All rights reserved.