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 centerdot 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
G. Maroulis, 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 centerdot 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, J PHYS CH A, 104(20), 2000, pp. 4772-4779
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 perturbatio
n theory and coupled cluster calculations. The exploration of the various a
spects of interaction hyperpolarizability calculations has brought forth th
e necessity for well-defined computational strategies that can lend to reli
able theoretical predictions for such quantities.