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Author Topic: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons  (Read 4728 times)

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Offline MaryamNazirfakhr

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proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
« 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
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Offline Anders Blom

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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
« Reply #1 on: December 13, 2015, 03:29 »
I wouldn't trust any Huckel parameter combination for that kind of system
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Offline Subhban15

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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
« Reply #2 on: December 26, 2015, 18:26 »
Then which calculator should one go for such a system?
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Offline ams_nanolab

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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
« Reply #3 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.
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Offline MaryamNazirfakhr

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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
« Reply #4 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
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Offline Jess Wellendorff

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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
« Reply #5 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.
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