[Wien] Reg: bader analysis

2012-09-24 Thread Georg Eickerling
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

[Wien] Reg: Bader analysis

2012-02-15 Thread Swetarekha Ram
Dear Prof. Blaha and Wien2k users, I ma tyring to do the bader analysis by using the the script x aim

[Wien] Reg: Bader analysis

2012-02-15 Thread Laurence Marks
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