help!!!how can I address the transport properties around the Fermi level

[yfchang]

I have do some calculations about a two-probe system, the transmission spectrum showns that there is a peak at 0.12eV in the zero voltage. However, according to the MPSH analysis, the energy of LUMO state is 2.20 eV, far from the Fermi level, and the energy of HOMO state is -0.18 eV,  So, how can I address this peak? Someone told me that the LDOS analysis maybe do it ,but I do not know what information can be read from the LDOS.  I post the results here with the hope that someone can help me.

[Anders Blom]

There is not enough information to assist you. For instance, which atoms did you project on for the MPSH? It should be only the atoms in the molecule. You can also plot the MPSH eigenstates and compare them to the LDOS at this energy, and also the HOMO/LUMO states of the isolated molecule.

[yfchang]

Thank you! I'll try it.