> This sounds great, we can get the optimized structure, and some properties, > but I don't see mention of orbital data - is that possible at this stage? > This sounds like a great resource, and something we should integrate.
If you have the PubChem CID number, it’s possible to access the XZ-compressed raw output file: http://pubchemqc.riken.jp/Compound_000000001_000025000/000000001/000000001.b3lyp_6-31g(d).log.xz -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
