Carbondioxide rare-gas systems: Sensitivity of basis sets and double-hybrid density functionals

Abstract

This study emphasizes on the performance of six newly developed double-hybrid density functionals (DHDF) in explaining the potential energy curves of different carbondioxide rare-gas systems. The basis set sensitivity has also been explored with the use of three basis sets. Our results suggest that for lighter He/Ne-CO(2) complexes, proper choice of DHDF and basis set lead to results those matches exactly with earlier calculations and also with the experiment. On the other hand, for heavier Ar/Kr-CO(2) complexes although the equilibrium separation distance matches exactly with earlier observations, the interaction energy values lie far apart. The overall investigation emphasizes on the fact that one has to tune the methods and basis sets properly to achieve good and satisfactory results.