[DFTB-Plus-User] Quadrupole moment

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Feb 4 17:05:54 CET 2013


> Could we calculate quadrupole moment like dipole moment in detailed.out file using DFTB+? If yes, please let me know which input parameter I will have to set in input file.

Currently is not implemented. If you need that, you could do it via
script by summing up the point charges on the atoms as reported in

  Best regards,


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

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