It is well known both at the experimental and theoretical levels that 1,3 benzene dithiol shows zero resonance(sharp deep in the transmission peak indicating destructive interference) at the Fermi level(Ref. J. Am. Chem.Soc, vol. 133, year 2011, pp. 5955-5965). However, in-spite of all efforts, we failed to find this phenomenon using ATK (latest version).
I have tried with both DFT-NEGF and extended Huckel.
Please let me know why it is happening.
The .py files are attached herewith.
