On Mon, 19 Dec 2011 19:26:25 -0000, Tim <timmcilv...@talktalk.net> wrote:
> Should the 'surfaces' tick box work automatically for molecules you draw > in the workspace or do you have other tasks to complete before this works? > One other question. I work as a chemistry teacher and saw a wonderful > demo of Avogadro generating molecular orbitals in stunning detail. I > don't have access to Gaussian. Is there any other way to generate these > orbitals? Perhaps a database of molecules exist that can be imported to > Avogadro. If so, how do I do this. Avogadro seems like a wonderful > molecular viewer. The surfaces box only gains entries when they are generated or imported by other things - for example, orbitals imported from an output file from a QM program, or the vdW surface Avogadro can generate itself. 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. (I've not used it, licensed it, or tried it, so that's pretty much all I know about that.) And you can apparently use Avogadro to generate the input files, too, handily. 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. -Ian ------------------------------------------------------------------------------ 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
