The Challenge of ab Initio Calculations in Small Neon Clusters

Weakly bound neon dimer, trimer and tetramers are studied at HF and CCSD(T) levels using Dunning, ANO and SIGMA‐s basis sets. Their ground‐state binding energies are studied along with some structural properties. SIGMA‐s basis sets have been developed explicitly for this issue but in a manner that can be readily applied to other atoms for the study of larger weakly bound systems. The difficulties for attaining accurate results on these systems are assessed by the computation of total, atomization and correlation energies, as well as equilibrium distances, with several basis sets of increasing size, ranging from non‐augmented to double‐augmented versions. Extrapolations are proposed to predict stabilization energies and the results are compared with previously published data. Neon clusters (n=2 to 4) ground states are computed at CCSD(T) level with new developed σsXZ basis sets. They resemble grouped billiard balls, easily separable with a slight perturbation (a delicate touch with a cue stick).