[CP2K-user] [CP2K:21037] Dipole Moment Derivative

Lenard Carroll lenardcarroll27 at gmail.com
Mon Jan 13 07:35:20 UTC 2025


Good day, I hope you are well. 

I am trying to calculate the dipole moment time derivative with CP2K. I 
have seen in past questions on the topic, people have CP2K calculate it 
directly, but my output file for the following set of tags, just gives the 
total dipole moment. 

&PRINT
  &MOMENTS
    FILENAME = moments.traj
    PERIODIC T
    MAX_MOMENT 1
    &EACH
      MD 1
    &END EACH
  &END MOMENTS
&END PRINT

Can you provide any help on the matter? 

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