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proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
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Topic: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons (Read 4486 times)
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MaryamNazirfakhr
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proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
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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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Anders Blom
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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
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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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Subhban15
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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
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Reply #2 on:
December 26, 2015, 18:26 »
Then which calculator should one go for such a system?
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ams_nanolab
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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
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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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MaryamNazirfakhr
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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
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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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Jess Wellendorff
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Re: proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons
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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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proper basis sets of extended Huckel, for hexagonal BN-C nanoribbons