On Dec 19, 2011, at 6:33 PM, Ian Kirker wrote: > I'm not 100% sure whether Avogadro can import orbital information from any of > the free QM packages. Others may be able to comment on this more than I can, > but I *think* the only other format you can get orbitals from is GAMESS > output, which is free as in beer - you apparently have to contact them for a > license application but otherwise it's free.
If people have suggestions on packages for "importing," we're all ears. Otherwise, you'll get the QM packages that my group (and a few others) use. Thus, Gaussian, Q-Chem, MOPAC, GAMESS, Molpro, and Molden for right now. > If you just have a few relatively small molecules you want a class to look > at, though, I wouldn't mind running them through Gaussian - I don't know of > any public resources with a stash of Gaussian outputs. It might be a neat > idea to have some to use on the Teaching section on the Avogadro website. Indeed. The main obstacle right now is working out "the best way" to do this. I'd like to have an open equivalent to the Spartan molecular and spectral databases -- thousands of computed structures, IR, NMR, etc. The problem is how to handle it without needing curation. A related effort (Quixote) will probably provide the keys in the next year or so. In the meantime, my group has a few ideas for a smaller curated database of MOs, IR, etc. -Geoff ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
