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born effective charges: molecule

From: andersen@physics.ucdavis.edu
To: forum@abinit.org
Subject: born effective charges: molecule
Date: Wed, 7 Apr 2004 17:49:59 +0200

Can ABINIT calculate the Born effective charges for a molecule? I'm a newbie,
but it looks like the procedure is to first calculate d/dk. Can this be done
if there is only 1 k-point? Does anybody have any experience (maybe
literature references?) using the linear response capabilities of ABINIT to
study a cluster?

born effective charges: molecule, andersen, 04/07/2004
- Re: [abinit-forum] born effective charges: molecule, Masayoshi Mikami, 04/08/2004
  - Re: [abinit-forum] born effective charges: molecule, Masayoshi Mikami, 04/08/2004