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Domain: gaussian.com

Stories and comments across the archive that link to gaussian.com.

Comments · 6

  1. Re:Just wondering... by Anonymous Coward · · Score: 0 · on Computer Modelers Secure Chemistry Nobels

    Kohn & Pople's prize in 1998 is probably the closest in relation. Pople's work on ab initio methodology is directly related to the GAUSSIAN quantum chemistry suite, and when he become unassociated with GAUSSIAN due to disputes (and was subsequently "banned" from using GAUSSIAN ever again, see this site for criticism regarding this -- note that for some reason Chrome is saying this is a dangerous site though I've been on it many times, so click at your own discretion -- or just google it) he went and started the Q-Chem program suite.

      I don't think Kohn was ever associated with any quantum chemistry program suite like Pople, but he was one of the key players in the development of density functional theory, which is available in pretty much every quantum chemistry suite and used by a vast majority of chemists who use calculations in their work.

    Mod up parent - excellent info!

  2. Re:Just wondering... by ibmleninpro · · Score: 5, Informative · on Computer Modelers Secure Chemistry Nobels

    Kohn & Pople's prize in 1998 is probably the closest in relation. Pople's work on ab initio methodology is directly related to the GAUSSIAN quantum chemistry suite, and when he become unassociated with GAUSSIAN due to disputes (and was subsequently "banned" from using GAUSSIAN ever again, see this site for criticism regarding this -- note that for some reason Chrome is saying this is a dangerous site though I've been on it many times, so click at your own discretion -- or just google it) he went and started the Q-Chem program suite.

    I don't think Kohn was ever associated with any quantum chemistry program suite like Pople, but he was one of the key players in the development of density functional theory, which is available in pretty much every quantum chemistry suite and used by a vast majority of chemists who use calculations in their work.

  3. Gaussian by sparky555 · · Score: 2, Informative · on Open Source Licenses For Academic Work?

    I never really looked into how they might work it into their license, but Gaussian provides a template for their *required* citation when you publish, so they're presumably doing it somehow. http://www.gaussian.com/citation_g03.htm

  4. Not enought structures? by ajax142 · · Score: 4, Insightful · on Toward a 3D Search Engine
    The author lists an apparent problem of this 3D search as a lack of molecular structures and calls for a "jump start" in the supply of 3D data, I call BS on this claim. A quick look at the Cambridge Structural Database shows 400,977 strucutures of 363,931 different molecules. There are another 89,064 structures of inorganic molecules in the Inorganic Crystal Structure Database. On the biological side there are 3,425 structures of Nucleic Acids in the NDB as well as 42,082 structures of proteins and polypeptides in the PDB. If that still isn't enough for the authors, fire up any number of ab initio quantum chemistry programs and in a short time you can create a library of good guesses for the structure of small molecules.

    I tend to think the authors of the article are refering to the problems of a "useable form" for the structures and easy access of many of these databases. The first problem is mearly a problem of converting between the various structural file formats out there, something a good programmer (or grad student) can solve is a few weeks or less. The second is a bureaucrat issue and not a scientific one.

  5. Serious methodology bias by k98sven · · Score: 2, Interesting · on Top 100 Papers in Physics Ranked

    For example, while I am quite familiar with DFT and have read most (if not all) of the Kohn papers mentioned in the article, I would not have guessed he would have placed so high.

    I'm a quantum chemist myself. I have to say I wasn't that surprized at all.

    If you look at the list of Most cited chemists John Pople is #2. Basically everyone who's contributed to Gaussian is up there.
    (Note to non-chemists: Gaussian is the most used quantum chemistry software)

    All these lists are strongly biased towards method-developers, since they get a citation from every paper which uses their method. However, it doesn't necessarily mean much though.

    I personally wrote a program which a lot of people use, yet it doesn't really do anything that remarkable. It was just more user-friendly than the competition. So I did put in for a (crap, of course) publication out of it. Unsurprizingly, it's the most cited paper I've written. And the one with the least scientific value! :-)

  6. Lots of stuff like this. by rangek · · Score: 1 · on Microsoft Threatens Oracle Over Benchmarks

    I believe the license for the electronic structure program Gaussian contains a similar clause.