Hi there. 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.
Why their coordinates are different? which one is correct? The angle between atoms are different too. -- View this message in context: http://forums.openbabel.org/Orca-file-coordiniates-are-different-from-Chemcraft-tp4659710.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ 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
