Static electrical response properties of F−, Ne, and HF using explicitly correlated R12 coupled cluster approach

The usefulness of the application of explicitly correlated coupled cluster R12 approach (CC-R12), to calculate electrical properties of many electron systems is examined. Results close to the basis set limit are presented for the dipole moment of HF, static dipole polarizability, and higher dipole hyperpolarizabilities of F−, Ne, and HF. It is shown that one can substantially decrease the uncertainty for the prediction in the given property, at least as far as the one-electron basis saturation is concerned. Relativistic effects were not negligible in the case of neon. Recommended values with error bars derived from differences between high precision CC approaches are given.