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There are various quantum chemical approaches for an ab initio description oftransfer integrals within the framework of Marcus theory in the context ofelectron transfer reactions. In our article we aim to calculate transferintegrals in redox-active single molecule junctions, where we focus on thecoherent tunneling limit with the metal leads taking the position of donor andacceptor and the molecule acting as a transport mediating bridge. This setupallows us to derive a conductance, which can be directly compared with recentresults from a non-equilibrium Green's function approach. Compared with purelymolecular systems we face additional challenges due to the metallic nature ofthe leads, which rules out some of the common techniques, and due to theirperiodicity, which requires {\bf k} space integration. We present threedifferent methods, all based on density functional theory, for calculating thetransfer integral under these constraints, which we benchmark on molecular testsystems from the relevant literature. We also discuss manybody effects andapply all three techniques to a junction with a Ruthenium complex in differentoxidation states.

Density functional theory based calculations of the transfer integral in a redox-active single molecule junction