Computational Aspects of Interaction Hyperpolarizability Calculations. A Study on H2···H2, Ne···HF, Ne···FH, He···He, Ne···Ne, Ar···Ar, and Kr···Kr

Abstract

We report an extensive investigation of the interaction hyperpolarizability of a number of model systems: the hydrogen molecule dimer, the interaction of hydrogen fluoride with a neon atom, and the rare gas diatoms He2, Ne2, Ar2, and Kr2. Our approach relies on finite-field many-body perturbation theory and coupled cluster calculations. The exploration of the various aspects of interaction hyperpolarizability calculations has brought forth the necessity for well-defined computational strategies that can lead to reliable theoretical predictions for such quantities.