[DFTB-Plus-User] Dipole moment

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Jan 19 15:20:56 CET 2011

Dear Sébastien,

> I can't find a way to get the dipole moment value after a single point calculation. Is it possible to compute it? Or to get it later with a tool (from charge.bin for example)?

  You should find it in detailed.out, provided, your system has zero net
charge and is not periodic. (In those cases the dipole moment is ill
defined.) If you do a *non*-SCC calculation, you have to set
MullikenAnalysis = Yes in the Option block. For SCC calculation you get
it automatically.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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