[DFTB-Plus-User] suitable Slater-Koster parameter set
sf kshp
sfkshp at gmail.com
Tue Jul 31 00:12:49 CEST 2018
Dear users,
I want to calculate the electronic properties of DNA nucleotids on hybrid
hBN/graphene nanoribbon.
I wonder which Slater-Koster file is suitable for this structure, where
boron parameters (B-N, B-C) avalable only in matsci parameter sets but mio
parameter sets is more suitable for bio molecules as indicated in
WWW.DFTB.ORG .
I really appreciate your help in advance.
Best regards,
S. F. K. S. Panahi
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