Total dipole or dipole moments?
huan... at mail.huji.ac.il
huan... at mail.huji.ac.il
Wed Jun 15 13:10:52 UTC 2016
Dear CP2K developers and users,
I was confused about the values of "Total dipole" and the "Dipole moments"
in the output file.
They were printed by using different keywords as shown below,
(1)
&FORCE_EVAL
&DFT
&LOCALIZE
&PRINT
&TOTAL_DIPOLE
(2)
&FORCE_EVAL
&DFT
&PRINT
&MOMENTS
What's the differences between them?
Which one should I use for calculating the IR spectrum?
Thanks in advance.
Huan
.
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