Bugs item #3300515, was opened at 2011-05-11 10:56 Message generated for change (Tracker Item Submitted) made by mirari You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3300515&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: Marat Talipov (mirari) Assigned to: Nobody/Anonymous (nobody) Summary: Wrong Gaussian Log --> XYZ conversion (with CounterPoise) Initial Comment: Dear Open Babel authors! ~>babel bsse.log bsse.xyz While converting Gaussian log file into XYZ format, babel extracts the first geometry. However geometry optimization was requested in Gaussian job so I expected to see the last geometry in XYZ file. I noticed the wrong behavior appears only if counterpoise=2 option in Gaussian job is activated. Marat Talipov talip...@gmail.com Open Babel 2.2.3 -- Feb 18 2011 -- 13:16:37 Darwin Marat-Talipovs-iMac.local 10.7.0 Darwin Kernel Version 10.7.0: Sat Jan 29 15:17:16 PST 2011; root:xnu-1504.9.37~1/RELEASE_I386 i386 i386 iMac11,3 Darwin ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3300515&group_id=40728 ------------------------------------------------------------------------------ Achieve unprecedented app performance and reliability What every C/C++ and Fortran developer should know. Learn how Intel has extended the reach of its next-generation tools to help boost performance applications - inlcuding clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
