However, the electron transport through a molecular junction is pre-dominantly governed by spatial orientation of molecular orbitals acting as the conduction channels. it does not matter whether the electronic states lying near the Fermi energy are filled, empty or partially occupied, as accurately predicted by multi-reference methods. On the other hand, individual orbital picture provided by DFT is more robust, which is a pre-requisite for transport calculations. Apart from the accurate orbital picture, BS-UKS method fairly describes the ground state open shell diradical configurations for lower order acenes.