Very cool -- this is a nice addition for crystallographers! On Sun, Sep 4, 2016 at 11:13 PM, Patrick Avery <psav...@buffalo.edu> wrote: > Hello Avogadro community! > > I've been working on implementing some extended Huckel theory calculations > into Avogadro through YAeHMOP. It's pretty exciting what you can do with it! > > I've mostly been implementing band structures, but I'm moving to density of > states next. Molecular orbitals should come along sometime sooner or later > as well. > > I link a ~14 min video here where I demonstrate (with verbal commentary) a > band structure calculation for diamond using YAeHMOP. If anyone has a better > idea for implementing some of the GUI, you can let me know. Here is the > link! > > https://drive.google.com/open?id=0B0keOob3eAJgVGJOTEdfTEF5UXc > > Like I mention in the video. I should be adding other features soon. > > Let me know if you have any feedback. > > Thanks, > Patrick > > ------------------------------------------------------------------------------ > > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss >
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