Bugs item #1699436, was opened at 2007-04-12 13:46 Message generated for change (Tracker Item Submitted) made by Item Submitter You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1699436&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: Scripting Group: v11 Status: Open Resolution: None Priority: 5 Private: No Submitted By: Gary Kedziora (gkedziora) Assigned to: Miguel (migueljmol) Summary: Large MO Coefficients Initial Comment: This is for Version 11.1.9 Parsing MOs from Gaussian Pop=Full does not work for large MO coeffients, which are common when diffuse basis functions are used. When the coefficient becomes smaller than -100 then two number run together in the columns. For example, 105 4S -71.16107-104.21841 This can be fixed, but there may be other large coefficients that can not be fixed by changing the output parser, so I recommend that the program exits gracefully when such a situation is encountered and allows visualization of the already read orbitals. This is not a bad compromise since the MOs with large coefficients are high energy virtuals anyway. I tried using Pop=Regular, but that didn't work either, and the error message wasn't very helpful. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1699436&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
