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
.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160615/addec35e/attachment.htm>


More information about the CP2K-user mailing list