How does the Boys and Bernardi counterpoise correction scheme affects the calculated interaction-induced electric properties? Model hydrogen-bonded systems as a case study

A comprehensive analysis of the influence of the Boys and Bernardi counterpoise correction on the calculated incremental static electric properties (dipole moment, polarizability and first-order hyperpolarizability) has been carried out for selected hydrogen-bonded complexes. The model dimeric systems consisting of HF, H3N and H2CO molecules have been chosen as a case study. Calculations of components of the static electric dipole properties using the diffuse Dunning’s basis sets aug-cc-pVXZ (X = D, T, Q, 5) and d-aug-cc-pVXZ (X = D, T, Q) have been performed employing various ab initio methods: HF, MP2, MP2-F12, CCSD, CCSD(T) and CCSD(T)-F12.