[DFTB-Plus-User] Third order full

samala nagaprasad reddy snpreddy63 at gmail.com
Tue Dec 6 13:55:56 CET 2016

Hi DFTB users,
   I am trying some test calculations of water box with 32 water molecules.
I have seen test input files and the HubbardDerivs are different in various
input files for the same atom. I have gone through the publication (J.
Chem. Theory Comput., 2011, 7, 931–948) and didn't get idea to choose the
HubbardDerivs and DampXHExponent.

I really appreciate if someone helps in this regard
Thank you
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20161206/03fb015d/attachment.html>

More information about the DFTB-Plus-User mailing list