regards
Date: Sun, 23 Sep 2012 22:59:20 +0530
From: swetarekharam at gmail.com
To: wien at zeus.theochem.tuwien.ac.at; kanchana at iith.ac.in
Subject: [Wien] Reg: bader analysis
Dear Wien2k users,
I am trying to analyse the charge transfer inside the molecule. For that I
ran the AIM
Dear Prof. Blaha and Wien2k users,
I ma tyring to do the bader analysis by using the the script x aim
You can get the Bader Charge at the bottom of case.outputaim.
But...
a) This is only a measure of the charge, based upon the Bader method.
That does not mean it really is the charge, and it is also completely
different from the valence. With general density-based method all you
really have is a
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