Hydrogen bonds (HBs) have received a lot of attention from experimental and theoretical researchers due to their importance in many chemical and biological processes. It plays a key role to understand the structure and properties of many organic compounds, as well as the supramolecular assemblies and biomolecular reactivity. The interconnected network of HBs formed by the molecules such as water, ammonia, hydrogen fluoride, alcohols, etc. leads to the formation of supramolecular aggregates/clusters. Despite a large number of investigations conducted on this topic, the nature of the HBs and their energetics estimations are the very active subjects of research. There are many studies reported on water clusters. Although, in comparison of the water clusters relatively less studies reported on the hydrogen sulphide (H 2 S) n and mixed (H 2 O) m (H 2 S) n clusters.