GAUSSIAN

:"Generally, the word Gaussian pertains to Carl Friedrich Gauss and his ideas."

GAUSSIAN is a computational chemistry software program, first written by John Pople. [ "Computational Chemistry", David Young, Wiley-Interscience, 2001. Appendix A. A.2.4 pg 336, Gaussian ] The name originates from Pople's use of Gaussian orbitals to speed up calculations compared to those using Slater-type orbitals. The practice improved performance on slower computer hardware and facilitated the growth of computational chemistry, particularly ab initio methods such as Hartree-Fock. Gaussian's copyright was originally held by Carnegie Mellon University, and later by Gaussian, Inc.

Gaussian quickly became a popular and widely-used electronic structure program. Prof. Pople and his research group were among those who pushed the development of the package, including cutting-edge research in quantum chemistry and other fields.

Gaussian, Inc. has recently attracted controversy for its licensing terms, which some scientists consider overly restrictive. In particular, scientists and others who work with competing software packages have been denied licenses to use the software, and peers who permit such scientists access to the software have also been "banned" from using it; according to "bannedbygaussian.org", [ [http://www.bannedbygaussian.org Banned By Gaussian ] ] the list of scientists so banned included John Pople (the program's initial creator) prior to his death in 2004. Several notable academic institutions, including Caltech and U.C. Berkeley, the site claims, have been blacklisted in their entirety. This controversial practice has been remarked on by publications such as "Nature" [cite journal
journal=Nature
url=http://www.nature.com/news/2004/040524/pf/429231a_pf.html
title=Software company bans competitive users
volume=429
date=May 20, 2004
accessdate=2007-06-25
author=Jim Giles
pages=231
doi=10.1038/429231a
format=dead link|date=June 2008 – ^{[http://scholar.google.co.uk/scholar?hl=en&lr=&q=intitle%3ASoftware+company+bans+competitive+users&as_publication=Nature&as_ylo=&as_yhi=&btnG=Search Scholar search]} ] and "Chemical and Engineering News" [cite journal
journal=Chemical and Engineering News
title=Grumblings about Gaussian
volume=82
issue=10
pages=29] Additionally, the World Association of Theoretically Oriented Chemists Scientific Board, held a referendum of its members on this issue. 23 voted to approve the resolution deploring the practice. Three opposed the resolution, one abstained, and there was one "no vote". [ [http://www.ch.ic.ac.uk/watoc/resolution.html Computational Software ] ] .

Gaussian corporation refutes [ [http://www.gaussian.com/libel.htm Malicious Lies and Slander ] ] the claims of "bannedbygaussian.org", citing the fact that even some "banned" campuses have had their licenses reinstated after the resulting legal issues were sorted out. They also claim that licenses have in fact been issued to all universities that "bannedbygaussian.org" claims have been blacklisted; the terms of the license merely state that no one who develops competing software will be allowed to use Gaussian, as that would give their competitors an unfair competitive advantage. Since all methods used by the program are published in the scientific literature, they claim this only prevents easy implementation of calculations in other packages (via copying of their source code and/or reverse engineering of their software). The license therefore only affects competition in the (extremely competitive) field of computational chemistry, as intended, and the underlying science is open and peer reviewed.

In those instutitutions with restricted licensing conditions, it is typical for users of the Gaussian program suite to have to sign a "confidentiality agreement". This confidentiality agreement includes (clause 3):

"The undersigned will not disclose to any third party or report publicly any performance information or benchmark times of any part of the Software without the prior written approval of Gaussian, which approval may be withheld by Gaussian for any reason whatsoever. The undersigned will not announce or otherwise imply that the Software has been certified or is available from Gaussian without the prior written approval of Gaussian, which approval may be withheld by Gaussian for any reason whatsoever."

References

ee also

* GAMESS
* MOLCAS
* MOLPRO
* MPQC
* NWChem
* PQS
* Psi3
* Q-Chem
* TURBOMOLE
* Quantum chemistry computer programs

External links

* [http://www.gaussian.com/ Gaussian Homepage]
* [http://www.bannedbygaussian.org/ Gaussian detractors]
* [http://www.gaussian.com/libel.htm Gaussian Inc.'s response]