The composition of corrosion inhibitors used in the Oil and Gas industry are predominantly based on multiple components. It is highly desired that all the components present in a corrosion inhibitor will interact synergistically. Synergistic corrosion inhibitor mixtures will improve performance and reduce the minimum effective inhibitor concentration, which is key particularly for subsea applications. Additionally, subsea applications in the North Sea, the Norwegian shelf and other areas of the world require corrosion inhibitors to follow strict environmental regulations. In this work, the application of molecular modeling by using the frontier orbital principle for the screening and selection of prospective green multicomponent corrosion inhibitors is reported. It is also shown how this quantum-chemistry based approach can expedite corrosion inhibitor development.