For many years the effects of a static or dynamic electric field upon electronic motion in a
molecule have been studied. These effects have been described in terms of multipolar …

In this tutorial on the basic ideas and modern methods of computational chemistry used for
the prediction of nonlinear optical properties, the focus is on the most common …

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 …

We report a systematic study of the first and second hyperpolarizabilities of several small
molecules at a consistent level of theory and basis sets. Coupled cluster (CC) methods for …

Perturbation formulas are derived for calculating the vibrational dynamic polarizability (α v)
and hyperpolarizabilities (β v and γ v) of polyatomic molecules. These formulas, based on …

The electric multipole moments, dipole and quadrupole polarizability and hyperpolarizability
of hydrogen chloride have been determined from an extensive and systematic study based …

Due to the recent availability of an experimental value for the second‐and third‐order
electric polarizabilities of the HF molecule, possible errors in the previous prediction of these …

A relativelysmall 6-31G (+ sd+ sp) basis set has been developed for polarizability
calculations. Exponents of d functions on first-and second-row atoms and the p function on …

We report accurate values of the electric moments, static polarizabilities,
hyperpolarizabilities and their respective derivatives for N 2. Our values have been extracted …

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 …