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难得一见：Banned By Gaussian
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Who is Gaussian, Inc.? In the late 1960s and early 1970s, the Pople group at Carnegie-Mellon University began to develop a general purpose computer code, based on the use of gaussian basis functions, in order to enable molecular electronic structure calculations. The initial computer program, called Gaussian70, was made freely available to users via the Quantum Chemistry Program Exchange (QCPE). Subsequent versions, through Gaussian80, were distributed in the same manner. After 1980, in order to recoup development costs for the increasingly popular program, a small charge was implemented for subsequent versions of the Gaussian code. Professor Pople, the recipient of the 1998 Nobel Prize in Chemistry, has not been associated with Gaussian, Inc. since 1991. The departure (and subsequent "banning"  of Professor Pople from the Gaussian project marked a sad day for science, a day in which commerce trumped science and loyalty. The goal of this site is to shed light on some practices of Gaussian, Inc. that can undermine basic scientific ideals. What is meant by "Banned By Gaussian"? Simply: YOU CAN NOT USE THE GAUSSIAN PROGRAM! Restricting access to the Gaussian program, a.k.a. "banning", has become an increasingly common practice at Gaussian, Inc. Banning occurs on different levels. Simple banning may consist of specific research groups at an institution that are prohibited from purchasing and/or using the latest versions of the Gaussian program. Furthermore, in these cases, colleagues at the institution of those who are banned also cannot use the Gaussian program if they share a departmental or college computer -- a common occurance. Even those colleagues who use different computers must sign draconian agreements stifling scientific exchange, in order to use the Gaussian program. An extreme form of banning dictates that no single person at an institution can use any commercial version of Gaussian ever created. Perhaps the next form of banning should be labeled "Paranoid Extreme" which is equivalent to extreme banning, but stipulates that even the thought of using Gaussian could result in being sued. (omitted for fear of being sued!) C&E News chronicled Northwestern University's "Banned By Gaussian" experience in their July 12th, 1999 issue. Take heart if you have been banned ... It has been said that mimicry is the sincerest form of flattery. It is also true that having your research group or your university banned by Gaussian is recognition of your outstanding scientific achievements! Comparing timings. Those who sign the Gaussian license must agree not to publicly compare Gaussian performance (e.g. timing data) with that of other codes ... "Further, under no circumstances will LICENSEE quote any performance data to third parties except with respect to the Software as delivered to LICENSEE." Reviewing papers. One of the cornerstones of good science is peer review. Many journals, including JACS, will not publish computational papers unless their results can be verified. This is not an easy task if you are prevented from using the program that generated the results! More about ACS policies regarding computational papers, click here. Who is banned? By University/Institution: California Institute of Technology Columbia University University of Florida University of Georgia Georgia Institute of Technology Iowa State University Michigan State University Northwestern University South Carolina State University State University of New York, Buffalo University of California, Berkeley By Individual: Reinhart Ahlrichs (Karlsruhe) Rod J. Bartlett (Florida) Emily A. Carter (Princeton) Richard A. Friesner (Columbia) Tom R. Furlani (SUNY-Buffalo) Jurgen Gauss (Mainz) Peter M.W. Gill (Australian National University) William A. Goddard III (Caltech) Mark S. Gordon (Iowa State) Martin Head-Gordon (UC Berkeley) Anna I. Krylov (USC) Per Ake Malmqvist (Lund) Ajith Perera (Florida) Piotr Piecuch (Michigan State) John A. Pople (Northwestern) Mark A. Ratner (Northwestern) Vitaly A. Rassolov (South Carolina) H.F. Schaefer III (Georgia) George C. Schatz (Northwestern University) C. David Sherrill (Georgia Tech) Michael W. Schmidt (Iowa State) John F. Stanton (Texas) Theresa L. Windus (PNNL) The individuals named on bannedbygaussian.org have all reviewed the site and consented to have their names to appear. Join the club ... Are you feeling left out? Would you also like to be banned by Gaussian? All you need to do is ... Publish timing comparisons with your favorite program(s) Announce a spiffy new code you're making available that is faster than TOP (that other program) Announce that you're putting your latest code into that of a "competitor" What's in the news ... Nature has published a news article titled "Software company bans competitive users" to inform the rest of the scientific community. (Vol. 429, p231, 20 May 2004). C&EN has a little segment on the brewing controversy to better inform the rest of the chemistry community, see Grumblings about Gaussian in the March 8th, 2004 edition (Vol. 82, Number 10, page 29) The World Association of Theoretically Oriented Chemists (WATOC) passed a resolution that "deplores actions that restrict the use of the binary code by specific universities, computer centers, departments, professors, postdoctoral fellows, and graduate or undergraduate students, based on criteria such as the presence at these institutions of individuals associated with competing companies or their collaborators." Click here for more info. Other sites have added links to us: Openscience.org - The OpenScience project is dedicated to writing and releasing free and Open Source scientific software. A group of scientists, mathematicians and engineers who want to encourage a collaborative environment in which science can be pursued by anyone who is inspired to discover something new about the natural world. Center for Complex Molecular Systems and Biomolecules in the Czech Republic - The Center focuses on the theoretical, computational, and experimental study of molecular clusters, DNA, molecular sieves, and aminoacids. Contact us ... Please send comments to info@bannedbygaussian.org |
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