[DFTB-Plus-User] Mixing parameters and ignoring element interaction

[Yingying Zhang]

Dear all,

I recently saw a paper use mixing parameters (Angew. Chem. 2012, 124, 2672–2676). They use mio-0-1 for X–Y element pairs (X, Y = C, H, O, and N), matsci-0-3 for B–X (X = C, H, O, and N) , znorg-0-1 for Zn–X (X = C, H, O, and N). They also ignore the element interaction between Zn-B.
I was wondering is it reasonable to do that? if yes, could someone explain more why we can do as this and tell me how to ignore an interaction. As it gave me an error "ERROR! -> Missing child: Zn-B" when running the calculation.

Best regards,
Yingying Zhang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210723/14a6a145/attachment.htm>