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
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
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!)
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
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
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!
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."
here for more info.
Other sites have added links to us:
- 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.