[CP2K:9491] Print dipole moment of each atoms

[hut... at chem.uzh.ch]

Hi

if you want to get atomic/molecular dipoles you need to use a model.
There is no QM operator that allows you to do this. 
In ab initio MD people often use Wannier functions to separate the
charge distributions and if you can easily associate wannier centers
and molecules you can calculate molecular dipoles (in a Wannier
approximation). See the vast literature for this problem.

Solution to your problem: calculate the Wannier centers and use
a postprocessing tool to get the molecular dipoles and IR spectra.

Have a look into the TRAVIS program.

regards

Juerg Hutter 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Shun 
Sent by: cp... at googlegroups.com
Date: 09/26/2017 11:36AM
Subject: [CP2K:9491] Print dipole moment of each atoms

Dear CP2K experts,

I am trying to calculate dipole moments in MD to get the Infrared spectrum of zeolite and putting &MOMENTS section in input file to get it.however, the dipole moment printed by this setting is the one of whole model. I would like to get moments of each atoms.if you have any suggestions or solutions, let me know please.
shun



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