Hi Zan, On Wed, Feb 12, 2020 at 7:57 PM Zan Mahmood via Rdkit-discuss < [email protected]> wrote:
> I am currently working on developing a Virtual Reality simulation platform > for nanosystems. > So far we are able to compute electron transmission through 2D structures > consisting of Carbon, but want to extend the capabilities using Extended > Huckel. > > As, there is no manual for usage of Extended Huckel through RDkit in > python, i would like to know how one can compute the hamiltonian and > overlap matrices of a structure? > yeah, there's no real documentation about this (yet) aside from the blog post I did last summer: http://rdkit.blogspot.com/2019/06/doing-extended-hueckel-calculations.html I'm still trying to decide what the most useful information is to provide through the RDKit interface and at the moment it's pretty minimal: You currently don't have access to the hamiltonian or overlap matrices from Python. That's also not something I was planning to support (since those are really the input to the calculation). I'm curious what you would want to use them for? Best, -greg > Regards > Zan > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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