[DFTB-Plus-User] Hubbard Derivatives and DFTD3

Hargreaves, Laura laura.hargreaves.14 at ucl.ac.uk
Tue Jan 8 12:16:58 CET 2019


Are the Hubbard derivatives available for the ti-org set? I require them so employ dispersion corrections while studying molecules on surfaces. 

I have come across a problem where by I cannot get the appropriate constants for the DFTD3 (s6, s8, a1, a2). This is because I cannot run DFTB3 as some of the Hubbard derivatives are not available for certain elements such as Ti. 

DFTD3 software currently only includes DFTB3 as a functional and not DFTD2. Therefore I am required to do DFTB3.

Many thanks,


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