An accurate description of the electrical properties of atoms and molecules is critical for
quantitative predictions of the nonlinear properties of molecules and of long‐range atomic …

Much of the impetus for the study of the nonlinear optical properties of molecules comes
from the search for materials with nonlinear properties suitable for the construction of …

The polarizability and second hyperpolarizability of polyacetylene oligomer chains of
increasing size up to C 24 H 26 were investigated by means of the Coulomb-attenuating …

We have measured the dispersion of the gas phase depolarization ratio of Rayleigh
scattered light for 12 linear and symmetric top molecules. Combining these data with known …

The large third-order nonlinear optical properties γ ijkl (− ω 4; ω 1, ω 2, ω 3) observed for
conjugated organic linear chains, such as polyenes, are explained by strong electron …

In this paper we present time-dependent density functional calculations on frequency-
dependent first (β) and second (γ) hyperpolarizabilities for the set of small molecules, N 2 …

Second-and third-order nonlinear optical polarizabilities for a number of small molecules—H
2, N 2, O 2, CO, NO, CO 2, H 2 O, H 2 S, NH 3, SF 6,(CH 3) O 2, and CH 3 OH—are derived …

We present the open-source responsefun package, which implements a universally
applicable procedure for computing molecular response properties within the algebraic …

Due to formal and computational advances in coupled-cluster theory over the past few
years, it is now possible to obtain very accurate molecular geometries, vibrational …

The dipole-polarizabilities of CO, N 2, HF, Ne, BH, and CH+ have been investigated using
coupled-cluster methods. An extensive basis set study has been carried out and electron …