Might I suggest the CSD teaching set? http://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/CSDTeachingDatabase.aspx
This would save a lot of legwork, and I imagine they would be happy to have the added value. - Noel On 30 September 2013 04:36, Geoffrey Hutchison <geo...@pitt.edu> wrote: >> if there are open source cube files for common molecules? > > I echo the suggestion of NWChem. OpenMOPAC is also available free to academic > users, which I believe applies to high school teachers. > (http://openmopac.net/) > > As for the "common molecules" question. I've been thinking hard about this > exact problem for some time. Let's just say the biggest problem is generating > a list of common molecules. If people would like to suggest how to come up > with say 100 or 1,000 or 10,000 molecules for teaching use .. I think the > University of Pittsburgh will gladly donate the CPU time using MOPAC and/or > NWChem. > > So my big question (to the community).. how do we generate such a list and/or > take genuine requests? > > Cheers, > -Geoff > > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geo...@pitt.edu > web: http://hutchison.chem.pitt.edu/ > > ------------------------------------------------------------------------------ > October Webinars: Code for Performance > Free Intel webinars can help you accelerate application performance. > Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from > the latest Intel processors and coprocessors. See abstracts and register > > http://pubads.g.doubleclick.net/gampad/clk?id=60133471&iu=/4140/ostg.clktrk > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60133471&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
