From: David L. <dav...@ki...> - 2013-10-17 18:41:19
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Hi list, I plan to port the QTAIM extension to Avogadro 2 in the near future, and I'm trying to get a feel for how it works / what it does. Is there any documentation / tutorial / example usage of this extension that I could use to validate the eventual port? I'm not terribly familiar with AIM theory, and while I can see that the scene is decorated when I open a wfn file, I'm not sure what the output means. Thanks, Dave |
From: Marcus D. H. <mar...@ki...> - 2013-10-17 18:48:39
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On Thu, Oct 17, 2013 at 2:40 PM, David Lonie <dav...@ki...> wrote: > I plan to port the QTAIM extension to Avogadro 2 in the near future, and I'm > trying to get a feel for how it works / what it does. Is there any > documentation / tutorial / example usage of this extension that I could use > to validate the eventual port? I'm not terribly familiar with AIM theory, > and while I can see that the scene is decorated when I open a wfn file, I'm > not sure what the output means. > David, I have some example files and we can compare with how it works in Avogadro 1. Marcus |