Why so hard, Mr. Gaussian?

August 31, 2006 at 12:14 am | | everyday science, software

I’ve been doing some electronic structure calculations recently, and this is a job for Gaussian03. Sweet Gaussian. It’s a fine choice for electronic structure calculations, but there are some true oddities.

1. The program is probably the most popular suite for solving quantum mechanical calculations. Thousands of chemists use it and pay through the nose to do so. However, it is almost completely undocumented. For example, see the description of the transition option under the Density keyword (Figure 1). What is the transition density? Ought I know? Basically, do any calculation with any method other than B3LYP/6-31G and you’re screwed.

Transition=N or (N,M)
Use the CIS transition density between state M and state N. M defaults to 0, which corresponds to the ground state.

Figure 1. Out of context? no. See for yourself.

2. Why does it crash? I realize it’s a complicated system and lots can go wrong. But, why doesn’t the output file give any useful information about the system failure. It’s a smart program. It should know why it failed and speak its mind. Figure 2 shows one of my favorite error messages. Of course, there is no content about such errors in the documentation.

Erroneous write during file extend. write 172031 instead of 4096
Write error in NtrExt1

Figure 2. Actually, I know what this error is. The computer ran out of hard disk space. But, it wasn’t easy to figure out. Try googling the error message. You’ll find a bunch of people trying to figure out what NtrExt1 means.

Why isn’t there a wiki-gaussian? I don’t know, but I hope I’m not banned for asking.


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  1. I bet Charles comments about my figures not being real figures.

    Comment by william — August 31, 2006 #

  2. Your figures aren’t real figures.

    Comment by charles — August 31, 2006 #

  3. No 6-31G**?

    Comment by kendall — August 31, 2006 #

  4. 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.

    Comment by charles — August 31, 2006 #

  5. sorry kendall, there’s nothing about that in the help files.

    Comment by william — August 31, 2006 #

  6. 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.

    Comment by userlame — August 31, 2006 #

  7. 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?

    Comment by sam — August 31, 2006 #

  8. 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.

    Comment by charles — August 31, 2006 #

  9. The sites involved are:



    Comment by charles — August 31, 2006 #

  10. 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.

    Comment by userlame — September 1, 2006 #

  11. […] 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 […]

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  12. Hey there! There are some neat sites that have a list of errors and what they mean. This one I particularly found useful:

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

    Comment by Abdullah Mahboob — September 9, 2010 #

  13. […] answer questions on the internet for fear that their response will result in them getting banned (example 1 and example 2). This is truly when I see the system of collaboration in science fall apart, and I […]

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