> I've a orca .out file. If I open it in Chemcraft, the coordinates of first > atom is -0.008, -0.011, 0.953. > But when I open the same file in Open Babel and convert it to xyz the > coordinates of the same atom is 0.00771, 0.00999, 3.67056.
It would really help to see the actual Orca file. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
