molecular dipole moment

Andreas Glöss andreas... at gmail.com
Mon Jan 11 12:56:15 CET 2016


Dear Kit,

You probably want to have this section in your input file:

  &DFT
    &PRINT
      &MOMENTS
!        &EACH
!          MD 1
!        &END EACH
      &END MOMENTS
    &END PRINT
    ...
  &END DFT

Please also have a look at the keywords for the sections MOMENTS and EACH 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html.

Best regards,
Andreas
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