> 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.
Heh. I just went to add the geom=connectivity support and it's already there. If you're using the command-line: > com Gaussian 98/03 Input > Write Options e.g. -xk > b Output includes bonds > k "keywords" Use the specified keywords for input > f <file> Read the file specified for input keywords > u Write the crystallographic unit cell, if present. So something like: obabel blah.xyz -O gaussian.com -xb Let me know if that works. -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
