In the present study of (CdO) \(_\text {n}\) clusters (n = 1 to 12), we generated stable structures for each cluster size using a two-step approach. In the first step, high-quality candidate structures were produced with a stochastic optimization method, namely simulated annealing (SA). In the second step, these candidate structures were further refined through quantum chemical calculations. This combined strategy was found to be highly convenient and efficient. The final optimized structures obtained in this manner closely resembled those derived from fully quantum chemical calculations performed from the outset. To reestablish our approach we have calculated several thermodynamic properties like vertical ionization potential (IP \(_\text {v}\) ), vertical electron affinity (EA \(_\text {v}\) ), Second-order difference of total energy ( \(\Delta ^\text {2}\) E), formation energy (E \(_\text {f}\) ), nucleation energy (E \(_\text {N}\) ), HOMO–LUMO gaps(E \(_\text {g}\) ) and spectral properties for all the stable geometries of (CdO) \(_\text {n}\) for the size range of n=1 to 12 and the results obtained are also in close correspondence with many of the previous theoretical and experimental findings.
