[DFTB-Plus-User] Third order full
Sharma SRK Chaitanya Yamijala
sharmajncasr at gmail.com
Tue Dec 6 14:00:56 CET 2016
Maybe you are seeing for different parameter sets. For a particular set,
for example, 3ob, the parameters which you are looking for will be
available in the corresponding skf file.
On Dec 6, 2016 07:56, "samala nagaprasad reddy" <snpreddy63 at gmail.com>
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
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