Journal of Physical Chemistry A, Vol.104, No.20, 4772-4779, 2000
Computational aspects of interaction hyperpolarizability calculations. A study on H-2 center dot center dot center dot H-2, Ne center dot center dot center dot HF, Ne center dot center dot center dot FH, He center dot center dot center dot He, Ne center dot center dot center dot Ne, Ar center dot center dot center dot Ar, and Kr center dot center dot center dot Kr
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 He-2, Ne-2, Ar-2, and Kr-2. 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 lend to reliable theoretical predictions for such quantities.