The Landauer approach has proven to be an invaluable tool for calculating the electron
transport properties of single molecules, especially when combined with a nonequilibrium
Green's function approach and Kohn–Sham density functional theory. However, when using
large nonorthogonal atom-centered basis sets, such as those common in quantum
chemistry, one can find erroneous results if the Landauer approach is applied blindly. In fact,
basis sets of triple-zeta quality or higher sometimes result in an artificially high transmission …