Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study

Abstract

Binding energies of Ar 2 and H 2 dimers have been investigated using correlation consistent cc-pVXZ and aug-cc-pVXZ basis sets together with Coupled Cluster with Singles and Doubles with Perturbative Triples (CCSD(T)) method. Two point extrapolations to complete basis set limit has been applied to reduce basis set incompleteness (BSIE) error. Discrepancy of our theoretical binding energy values from current experimental binding energy values in literature both for Ar 2 and H 2 dimers observed to be less than 1kcal/mol.