Bugs item #3131614, was opened at 2010-12-07 17:36 Message generated for change (Comment added) made by You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3131614&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: Open Resolution: None Priority: 5 Private: No Submitted By: Ben Stein () Assigned to: Bob Hanson (hansonr) Summary: Orbitals not found in NBO output. Initial Comment: The attached NBO files do not seem to be loading into jmol correctly, while the polypeptide from a previous discussion (https://sourceforge.net/tracker/?func=detail&aid=2975200&group_id=23629&atid=379136) works fine. The atom geometry loads fine, but when I attempt to plot an orbital, the following error appears: "script ERROR: no MO basis/coefficient data available for this frame". The only difference I can see is that these NBO plot files have numbers in scientific notation. Jmol 12.0.24 OS X 10.6.5 Thanks, Ben ---------------------------------------------------------------------- >Comment By: Ben Stein () Date: 2010-12-15 03:53 Message: Thanks very much, it seems to be working great. I'll run through some bigger molecules and check some more. One thing though, spin unrestricted calculations don't seem to be reading in properly, I've attached a simple example. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-12-14 21:38 Message: You must have all the .xx files in the same directory and with the same name as the .out file. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2010-12-14 21:21 Message: This NBO file has nonstandard order of P orbital ocefficients. I've added capability to read them to Jmol 12.1.26. See http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip. Please confirm that the orbitals as calculated are the ones depicted. ---------------------------------------------------------------------- Comment By: Ben Stein () Date: 2010-12-14 17:32 Message: I've just tried to open the nbo output file (ch4nbo.out, with the AONBO keyword present) and I'm getting an unexpected end of file error: script ERROR: Unexpected end of file after line 5: null I parsed the file in python and I don't see and crazy characters in there, so I'm not sure whats going on. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3131614&group_id=23629 ------------------------------------------------------------------------------ Lotusphere 2011 Register now for Lotusphere 2011 and learn how to connect the dots, take your collaborative environment to the next level, and enter the era of Social Business. http://p.sf.net/sfu/lotusphere-d2d _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
