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.^[1] 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.

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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,^[2] 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^[3] and Chemical and Engineering News^[4] 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".^[5].

Gaussian corporation refutes^[6] 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.

References

1. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.4 pg 336, Gaussian
2. ^ http://www.bannedbygaussian.org
3. ^ Jim Giles (May 20, 2004). "Software company bans competitive users". Nature 429. Retrieved on June 25, 2007.
4. ^ "Grumblings about Gaussian". Chemical and Engineering News 82 (10).
5. ^ http://www.ch.ic.ac.uk/watoc/resolution.html
6. ^ http://www.gaussian.com/libel.htm

See also

• GAMESS
• MOLCAS
• MOLPRO
• MPQC
• Psi3
• Q-Chem