Bugs item #1605651, was opened at 2006-11-29 16:04 Message generated for change (Settings changed) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1605651&group_id=23629
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 Input/Output Group: None Status: Closed Resolution: Fixed Priority: 5 Private: No Submitted By: Nobody/Anonymous (nobody) >Assigned to: Bob Hanson (hansonr) Summary: Jmol misses freqs when viz saddle point Initial Comment: When I open a GAMESS output file for a frequency calc, and the species has at least one imaginary freq, Jmol misses some vibrations. Jmol does not display all the vibrations in the Atom Selection dialog. See attached file. Jmol 10.9.104 displays only 26 vibrations instead of 30. Also note that this file is provided for debugging only, as it is an unpublished research result. Please do not distribute to anyone outside the debugging team. Thanx Victor M. Rosas Garcia [EMAIL PROTECTED] ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2006-11-30 14:07 Message: Logged In: YES user_id=1082841 Originator: NO thank you. Jmol was thrown off by the "I" after the frequency, stopping processing of that line. This frequency is now entered as a negative frequency. The GAMESS reader is upgraded to also read frequencies into the model name, read units, and read reduced mass and IR intensities ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1605651&group_id=23629 ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys - and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
