[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?
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/f901a7e1-2925-4cdd-9b4b-5f9bc9138d66n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250112/a9935b08/attachment.htm>
More information about the CP2K-user
mailing list