A question from referee on the orbital energy shift

[zhkg7120]

Dear all:

I have received a comments from referee of my manuscript. In the comments, I am confused by a comment as following:

4. (Orbital energy curves of Fig. 4)
I have two questions.  Firstly, about many curves, orbitals energies are "not continuous" at the points V=0.  This result seems incorrect and might be due to the degeneracy or avoided crossing of molecular orbital energies at V=0.  The authors should show the continuous curves of orbital energies in this figure.

In this figure, I showed the energy shift of MPSH. I am not quite clear about the comment. Did they say something wrong with my calculation setting? If so, how can I change the setting to deal with this problem?

Thanks a lot!

[zh]

If the part chosen for the MPSH calculation is a molecule, a cluster, or an atomic chain, the orbital energies in the MPSH are discrete. For other cases (e.g., several atomic layers, or a nanowire), they may be continuous.

[zhkg7120]

Thanks a lot!
Maybe I did not describe clearly. I have calculated the MPSH levels versus bias. In my result, the MPSH of some molecules levels at 0 V seems deviated from others. Thus, the referee said it was not "continuous". I am not clear about the  words "due to the degeneracy or avoided crossing of molecular orbital energies at V=0" in referees's comments.
If possible, can I e-mail to you on the details? I do not know how to post figures from my manuscript.

If the part chosen for the MPSH calculation is a molecule, a cluster, or an atomic chain, the orbital energies in the MPSH are discrete. For other cases (e.g., several atomic layers, or a nanowire), they may be continuous.

[zhkg7120]

BTW, only part of my molecules exhibit this phenomenon in the same calculation setting.

If the part chosen for the MPSH calculation is a molecule, a cluster, or an atomic chain, the orbital energies in the MPSH are discrete. For other cases (e.g., several atomic layers, or a nanowire), they may be continuous.