Comments on: Why so hard, Mr. Gaussian? http://blog.everydayscientist.com/?p=301 remarking on the unremarkable Thu, 09 Sep 2010 18:13:06 +0000 hourly 1 http://wordpress.org/?v=3.0.1 By: Abdullah Mahboob http://blog.everydayscientist.com/?p=301&cpage=1#comment-40872 Abdullah Mahboob Thu, 09 Sep 2010 13:30:05 +0000 http://blog.everydayscientist.com/?p=301#comment-40872 Hey there! There are some neat sites that have a list of errors and what they mean. This one I particularly found useful: http://biowulf.nih.gov/apps/gaussian/ It has a comprehensive table, though not nearly complete, of Gaussian errors, meaning and sometimes suggestions. Hey there! There are some neat sites that have a list of errors and what they mean. This one I particularly found useful:
http://biowulf.nih.gov/apps/gaussian/

It has a comprehensive table, though not nearly complete, of Gaussian errors, meaning and sometimes suggestions.

]]> By: Everyday Scientist » great line from Gaussian manual http://blog.everydayscientist.com/?p=301&cpage=1#comment-13359 Everyday Scientist » great line from Gaussian manual Tue, 10 Jul 2007 04:00:44 +0000 http://blog.everydayscientist.com/?p=301#comment-13359 [...] Maybe I’m spoiled by Matlab, but G03MANTOP is soooooo confusing and not user-friendly. Even William thinks it’s tough to understand. Here’s my favorite line I’ve found: CIS Output. There are no special features or [...] [...] Maybe I’m spoiled by Matlab, but G03MANTOP is soooooo confusing and not user-friendly. Even William thinks it’s tough to understand. Here’s my favorite line I’ve found: CIS Output. There are no special features or [...]

]]> By: userlame http://blog.everydayscientist.com/?p=301&cpage=1#comment-921 userlame Fri, 01 Sep 2006 16:55:47 +0000 http://blog.everydayscientist.com/?p=301#comment-921 I mentioned that the chemistry department was banned, not the entire university. More specifically, all of the existing computational groups were banned (including people who used the cluster) at one time---before that letter from gaussian was published. Notice the date of the letter is ~5 months after Pople was deceased. I'm not sure about the current status of the ban in regards to the comp groups. There plenty of programs besides gaussian, and most are offered by people/companies who aren't as monomaniacal. I mentioned that the chemistry department was banned, not the entire university.

More specifically, all of the existing computational groups were banned (including people who used the cluster) at one time—before that letter from gaussian was published. Notice the date of the letter is ~5 months after Pople was deceased.

I’m not sure about the current status of the ban in regards to the comp groups. There plenty of programs besides gaussian, and most are offered by people/companies who aren’t as monomaniacal.

]]> By: charles http://blog.everydayscientist.com/?p=301&cpage=1#comment-917 charles Fri, 01 Sep 2006 00:24:19 +0000 http://blog.everydayscientist.com/?p=301#comment-917 The sites involved are: http://www.bannedbygaussian.org/ http://www.gaussian.com/libel.htm The sites involved are:

http://www.bannedbygaussian.org/

http://www.gaussian.com/libel.htm

]]> By: charles http://blog.everydayscientist.com/?p=301&cpage=1#comment-916 charles Fri, 01 Sep 2006 00:22:54 +0000 http://blog.everydayscientist.com/?p=301#comment-916 According to the Gaussian website, every university that has previously been banned has had that ban lifted, including Northwestern. They were given the option of relicensing Gaussian for all users minus the people that the ban was enacted for. According to Guassian, the only unversity that chose not to reup the liscense was Iowa State. According to the Gaussian website, every university that has previously been banned has had that ban lifted, including Northwestern. They were given the option of relicensing Gaussian for all users minus the people that the ban was enacted for. According to Guassian, the only unversity that chose not to reup the liscense was Iowa State.

]]> By: sam http://blog.everydayscientist.com/?p=301&cpage=1#comment-915 sam Thu, 31 Aug 2006 23:38:28 +0000 http://blog.everydayscientist.com/?p=301#comment-915 userlame, so no one at Northwestern can use Gaussian? You use something else? . I understand why Gaussian wouldn't want Pople modifying their program. But, really, if anybody should be allowed to, it should be Pople, no? userlame, so no one at Northwestern can use Gaussian? You use something else?
.
I understand why Gaussian wouldn’t want Pople modifying their program. But, really, if anybody should be allowed to, it should be Pople, no?

]]> By: userlame http://blog.everydayscientist.com/?p=301&cpage=1#comment-914 userlame Thu, 31 Aug 2006 22:53:42 +0000 http://blog.everydayscientist.com/?p=301#comment-914 Walter Kohn developed DFT. John Pople's method is a decendent of Hartree-Fock theory. The rumor is that Pople was modifying Gaussian after he left the company. They didn't appreciate that and banned him for it. I was also told that the Northwestern chemistry department is banned as well for housing Pople in his last days. Now that he is deceased, I wonder if the ban has been lifted. Walter Kohn developed DFT. John Pople’s method is a decendent of Hartree-Fock theory.

The rumor is that Pople was modifying Gaussian after he left the company. They didn’t appreciate that and banned him for it.

I was also told that the Northwestern chemistry department is banned as well for housing Pople in his last days. Now that he is deceased, I wonder if the ban has been lifted.

]]> By: william http://blog.everydayscientist.com/?p=301&cpage=1#comment-912 william Thu, 31 Aug 2006 18:33:06 +0000 http://blog.everydayscientist.com/?p=301#comment-912 sorry kendall, there's nothing about that in the help files. sorry kendall, there’s nothing about that in the help files.

]]> By: charles http://blog.everydayscientist.com/?p=301&cpage=1#comment-911 charles Thu, 31 Aug 2006 18:31:31 +0000 http://blog.everydayscientist.com/?p=301#comment-911 Is Pople banned from Gaussian?  Just curious, since he shared a Noble-prize for developing the DFT methods that set the foundation for the Gaussian program. Is Pople banned from Gaussian?  Just curious, since he shared a Noble-prize for developing the DFT methods that set the foundation for the Gaussian program.

]]> By: kendall http://blog.everydayscientist.com/?p=301&cpage=1#comment-910 kendall Thu, 31 Aug 2006 18:26:19 +0000 http://blog.everydayscientist.com/?p=301#comment-910 No 6-31G**? No 6-31G**?

]]> By: charles http://blog.everydayscientist.com/?p=301&cpage=1#comment-909 charles Thu, 31 Aug 2006 18:24:16 +0000 http://blog.everydayscientist.com/?p=301#comment-909 Your figures aren't real figures. Your figures aren’t real figures.

]]> By: william http://blog.everydayscientist.com/?p=301&cpage=1#comment-906 william Thu, 31 Aug 2006 07:23:11 +0000 http://blog.everydayscientist.com/?p=301#comment-906 I bet Charles comments about my figures not being real figures. I bet Charles comments about my figures not being real figures.

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