[DFTB-Plus-User] Dear dftb+ developer, is a multipole expansion scheme available for the charge fluctuation term ?
peter308 at gmail.com
Mon Oct 17 16:57:53 CEST 2016
Dear DFTB+ users and developers
Recently, we have encountered some issues in calculating partial charge in
small gold clusters. The charge we obtained seem to deviate systematically
with respect to those calculated by DFT. I am wondering if a numerical
scheme proposed in this paper ( Phys. Status. solidi B, No.2 ,259-269
(2012)) is available, perhaps in the newest version of dftb+, or not ? I
would like to learn whether adding higher order terms in addition to a
mono-pole charge term can remedy the systematic deviance of partial charge
predicted by dftb+ and DFT. Any suggestions or advice are much
With Best Regards
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