Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects

We investigated the interaction (hyper)polarizability of neon–dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCSD level, for the T-shaped configuration, around the respective potential minimum of 6.437 a 0 , the interaction-induced mean first hyperpolarizability varies for 5