Can ATK be used to study the weak connected molecule?

[qingling]

Hello, everyone!
Now I receive the comments of one reviewee to my paper, one of which is : “The ATK program is based on the first-principles calculations and treated the current calculation self-consistently. However, it treats only the electron transfer with the scattering mechanism. It can not predict the transportation of hopping and other mechanisms. In the present study, the authors used a pair of molecules linked with hydrogen bonds. How can they evaluate the reliability of the methodology. Can they rule out other mechanisms? I worry about the weak connection might change the scattering electron transfer mechanism. ”  Because I can’t deeply understand the basis theory of ATK, I don’t know how to answer him.
I will appreciate your help if someone can answer this question!!

[qingling]

Dear all:
Why there is no reply to this question? Does it really mean ATK cannot be applied to weak bonded system?

[zh]

Yes, the weak chemical bondings  such as van der Waals force and hydrogen bonding can not be treated in the current version of ATK.

[ugglebot]

Which, however, is not to say that ATK cannot be used for your system. What the referee asks, is how do you know that your system is not weakly coupled. A simple answer is that you assume that it isn't... A more complete answer, which probably might be needed, can only be found by you - nobody else knows what your system even looks like. By providing such an answer you will show the referee that you understand what you are studying. This doesn't mean that you need to understand all the basic formalism that ATK uses, except as zh writes, that ATK assume the system is bonded, and not weakly coupled.

[qingling]

Thank you for your kindly helps.
My system is one dimer binded by two hydrogen bonds, similar to the H-bond in base pair. I remember some papers about base pair in DNA were calculated by ATK or Siesta.
And sorry, I cant understand  " What the referee asks, is how do you know that your system is not weakly coupled." your mean is I can think my system is weakly coupled system?
Thanks a lot!

[yangzw1985]

The referee: how do you know that your system is not weakly coupled?

"A simple answer is that you assume that it isn't... " it means you should think that your system is coupled very well, not a weakly coupled system, and give a reasonable complete explaination for this.