The electronic structure and bonding nature of a series of intermetallic gold-lanthanide [Au(2)Ln] molecules, where Ln = Eu, Yb, Lu is predicted via the DFT and CASSCF/CASPT2 calculations. The 2c-2e bond model shows a good description of the intermetallic bonding which have a large covalent component with important contribution from bonding interaction between the 6s-Au and the 6s-Ln shell of orbitals. (C) 2017 Elsevier B.V. All rights reserved.