From: SourceForge.net <no...@so...> - 2007-04-12 18:27:27
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Bugs item #1699436, was opened at 2007-04-12 13:46 Message generated for change (Comment added) made by gkedziora 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. ---------------------------------------------------------------------- >Comment By: Gary Kedziora (gkedziora) Date: 2007-04-12 14:27 Message: Logged In: YES user_id=1553094 Originator: YES The bugs exist in jmol-11.1.28 also. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1699436&group_id=23629 |