Bugs item #783663, was opened at 2003-08-05 20:05 Message generated for change (Comment added) made by egonw 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: Open Resolution: None Priority: 5 Submitted By: Eric Patterson (epatters) Assigned to: Nobody/Anonymous (nobody) 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: Egon Willighagen (egonw) Date: 2003-08-09 14:45 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 22:32 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 sponsored by: Free pre-built ASP.NET sites including Data Reports, E-commerce, Portals, and Forums are available now. Download today and enter to win an XBOX or Visual Studio .NET. http://aspnet.click-url.com/go/psa00100003ave/direct;at.aspnet_072303_01/01 _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
