QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: MaryamNazirfakhr on December 12, 2015, 23:17

Title: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
Post by: MaryamNazirfakhr on December 12, 2015, 23:17

Hello   :)

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

Regards

Title: Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
Post by: Anders Blom on December 13, 2015, 03:29

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

Title: Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
Post by: Subhban15 on December 26, 2015, 18:26

Then which calculator should one go for such a system?

Title: Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
Post by: ams_nanolab on December 28, 2015, 10:28

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.

Title: Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
Post by: MaryamNazirfakhr on December 28, 2015, 19:37

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

Title: Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
Post by: Jess Wellendorff on January 4, 2016, 11:58

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