Hi, On Wed, Jun 26, 2013 at 09:38:05AM +0200, Peter Schmidtke wrote: > I'd like to transform a molecular structure (mol2 generally, or smi) > to a gaussian input file (com, gjf). I noticed that coordinates of > the molecule are translated correctly, but connectivity is not > written at all. Is there a particular reason for that?
Gaussian is an ab initio format and as such, does not have any notion of connectivity. You can convert your molecule into Gaussian z-matrix input (gzmat), which will yield some connectivity by defining distances, angles and torsion angles between atoms, but again, there is no notion of a chemical bond there. Michael ------------------------------------------------------------------------------ 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
