Bugs item #3410240, was opened at 2011-09-15 18:33 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3410240&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: Graphics Group: None Status: Open >Resolution: Fixed Priority: 5 Private: No Submitted By: Andriy Zhugayevych (azh4) Assigned to: Bob Hanson (hansonr) Summary: MOs are not displayed for large Gaussian log-file Initial Comment: I have Gaussian 09 output for two different by size molecules. These two log-files are obtained with the same Gaussian keywords: "#P B3LYP 6-31g* sp gfprint pop(full)". For the smaller log-file (25Mb, 100 light atoms) Jmol displays MOs, for the large one (50Mb, 150 light atoms) - no. All the commands like "frame 2", "mo cutoff 0.02", etc. work, but MOs are not displayed. I double-checked the Gaussian log-file by Gabedit: Gabedit displays MOs. I have Jmol version 12.0.45 on 64-bit Windows 7. P.S. I was not able to upload the mentioned log-file. ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2011-09-16 11:51 Message: OK, that's fixed -- new format for orbital coefficients when there are more than 1000 orbitals. See http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip ---------------------------------------------------------------------- Comment By: Andriy Zhugayevych (azh4) Date: 2011-09-16 05:30 Message: Please find the log-file under the discussion at http://zhugayevych.me/_sourceforge/gaussian_large.zip ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2011-09-15 20:20 Message: well, we need that file. ---------------------------------------------------------------------- Comment By: Andriy Zhugayevych (azh4) Date: 2011-09-15 18:43 Message: To be accurate: for Gabedit "gfprint" keyword was replaced (must be replaced) by "gfinput". ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3410240&group_id=23629 ------------------------------------------------------------------------------ BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA http://p.sf.net/sfu/rim-devcon-copy2 _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
