ABSTRACT

In the last few years we have computed both the electronic and vibrational contributions to polarizabilities and hyperpolarizabilities of a large number of molecules, employing a variety of methods. We have found that the static vibrational hyperpolarizabilities have usually large values, while the frequency dependent vibrational contributions are much smaller, but not negligible. Here we demonstrate this point by considering two characteristic recent applications: the properties of pyrrole and HArF.