Bugs item #783663, was opened at 2003-08-05 13:05 Message generated for change (Comment added) made by epatters You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=783663&group_id=23629
Category: File Input/Output Group: v7 Status: Closed Resolution: Accepted Priority: 5 Submitted By: Eric Patterson (epatters) Assigned to: Egon Willighagen (egonw) Summary: Some G03 frequency output files won't open Initial Comment: I have noticed that Gaussian 03 frequency output files that lack Raman data do not open using Jmol v7. This is somewhat problematic since Raman activites are not computed by default using most levels of theory. Ouput files that contain Raman data are opened. This bug should be easily reproduced using the following keywords (I am using G03 version B.4 under Mac OS 10.2.6, and the latest download of Jmol). Job that will fail to open: # b3lyp sto-3g opt freq Job that will open: # b3lyp sto-3g opt freq=raman Thank you for your attention to this issue. - Eric ---------------------------------------------------------------------- >Comment By: Eric Patterson (epatters) Date: 2003-10-26 11:38 Message: Logged In: YES user_id=838266 Egon, Yes, there is only one frequency in the output. This was a calculation on the hydrogen molecule. You have my permission to place these test files in CVS. - Eric ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2003-10-24 05:41 Message: Logged In: YES user_id=25678 Eric, do I see correctly that test2.out only has one frequency? BTW, can I put these test files in CVS? Egon ---------------------------------------------------------------------- Comment By: Eric Patterson (epatters) Date: 2003-08-13 13:41 Message: Logged In: YES user_id=838266 Egon, I have attached two files, test1.out and test2.out. The first file will not open properly, the second one will. The pertinent part of the output is found just below the string "Harmonic frequencies". The individual frequencies are then listed. Note that test1.out has the following entry, Frequencies -- 5107.7617 Red. masses -- 1.0078 Frc consts -- 15.4916 IR Inten -- .0000 while test2.out has Frequencies -- 5107.7617 Red. masses -- 1.0078 Frc consts -- 15.4916 IR Inten -- .0000 Raman Activ -- 18.2573 Depolar (P) -- .3333 Depolar (U) -- .5000 It is the missing three lines after "IR Inten" that cause test1.out to fail. In fact, if I insert three blank lines after "IR Inten" in test1.out, it will work. So, the content of the missing lines seems to be unimportant, but the line count appears to be the important bit. Let me know if you need further details. Thanks, Eric ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2003-08-09 07:45 Message: Logged In: YES user_id=25678 I don't have access to Gaussian03, but still interested in fixing the bug... if the fix does not necessarily require running G03, then please explain the bug and the fix. Egon ---------------------------------------------------------------------- Comment By: Nobody/Anonymous (nobody) Date: 2003-08-05 15:32 Message: Logged In: NO Eric, There is a problem in the Gaussian 03 reader. I originally created the Gaussian 03 reader, but have been too busy lately to make the changes. Hopefully I can fix this bug soon, or, if one of the other jmol developers who also uses G03 wants to contact me, I explain the bug and what needs to be fixed. -- Jon Rienstra-Kiracofe ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=783663&group_id=23629 ------------------------------------------------------- This SF.net email is sponsored by: The SF.net Donation Program. Do you like what SourceForge.net is doing for the Open Source Community? Make a contribution, and help us add new features and functionality. Click here: http://sourceforge.net/donate/ _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
