Bugs item #1699436, was opened at 2007-04-12 12:46 Message generated for change (Comment added) made by hansonr 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: File Input/Output Group: v11 >Status: Closed >Resolution: Fixed Priority: 5 Private: No Submitted By: Gary Kedziora (gkedziora) Assigned to: Bob Hanson (hansonr) 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: Bob Hanson (hansonr) Date: 2007-06-12 22:11 Message: Logged In: YES user_id=1082841 Originator: NO this is fixed for 11.1.49; be sure to use the Gaussian graphf keyword to view MOs, as it is needed to have the detailed atomic orbital basis information Jmol needs. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2007-06-12 07:40 Message: Logged In: YES user_id=1082841 Originator: NO not to be included in Jmol 11.2 unless user gets back to us with specific files. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2007-06-03 13:49 Message: Logged In: YES user_id=1082841 Originator: NO please send a sample file to [EMAIL PROTECTED] ---------------------------------------------------------------------- Comment By: Gary Kedziora (gkedziora) Date: 2007-04-12 13:27 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 ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
