Dear all, thanks for the info. Indeed I am aware that most of the time there is no notion of connectivity, but I ran into problems when using the geom=connectivity option. Right now the only work-around is not to use the geom=connectivity option in Gaussian with Openbabel written molecules.
++ Peter On 29/06/2013 15:40, Geoffrey Hutchison wrote: >> Gaussian is an ab initio format and as such, does not have any notion of >> connectivity. > No, there's Geom=Connectivity. Among other things, it's useful for QM / MM > jobs. It just hasn't been a very high priority thing and at least in earlier > versions of the Gaussian website, there was no formal specification. > > -Geoff > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Windows: > > Build for Windows Store. > > http://p.sf.net/sfu/windows-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ This SF.net email is sponsored by Windows: Build for Windows Store. http://p.sf.net/sfu/windows-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
