Total dipole or dipole moments?

huan... at mail.huji.ac.il huan... at mail.huji.ac.il
Wed Jun 15 15:10:52 CEST 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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