Bugs item #3042683, was opened at 2010-08-10 18:55 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3042683&group_id=40728
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: File Translation Group: 2.2.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Nobody/Anonymous (nobody) Assigned to: Nobody/Anonymous (nobody) Summary: gzmat giving wrong bond lengths Initial Comment: When taking the last molecule configuration from a Gaussian 03 output file (or fchk file, same issue) to a gzmat file, some of the bond lengths have wrong values. The -ogau xyz-type file does not have this problem, using the same g03 output file as the source. I've uploaded a simple example g03 output file. babel -ig03 h2o.log -ogau test_xyz.com gives the correct (same as log file) atom 1 to atom 3 bond length of 0.95991 babel -ig03 h2o.log -ogzmat test_gzmat.com gives an incorrect atom 1 to atom 3 bond length of 0.95990 The first file I found this with had a significantly larger error. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3042683&group_id=40728 ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
