proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons

[MaryamNazirfakhr]

Hello   

I would like to know that ,what are the proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons?

Regards

[Anders Blom]

I wouldn't trust any Huckel parameter combination for that kind of system

[Subhban15]

Then which calculator should one go for such a system?

[ams_nanolab]

Ideally you should DFT. In case you can't run DFT anyways maybe you try in Huckel, the Cerda carbon basis set and the default for others.

[MaryamNazirfakhr]

Dears

I have attached 3 pictures ( structure and Huckel basis set ) here, could you please take a look at them and tell me if i'm doing right or not?!

Thanks

[Jess Wellendorff]

Technically, your setup looks right. However, as Anders Blom noted, The Huckel basis set is not guaranteed to work well for this system.