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GAUSSIAN
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- Generally, the word Gaussian pertains to Carl Friedrich Gauss and his ideas.
GAUSSIAN is a computational chemistry software program, first written by John Pople and released in 1970 (Gaussian 70
) and has been continually updated for the past 38 years.
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.
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Encyclopedia
- Generally, the word Gaussian pertains to Carl Friedrich Gauss and his ideas.
GAUSSIAN is a computational chemistry software program, first written by John Pople and released in 1970 (Gaussian 70
) and has been continually updated for the past 38 years.
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.
Standard Capabilities
According to the most recent Gaussian manual, the package can do:
- Molecular mechanics.
- AMBER.
- Uff force field.
- DREIDING force field.
- Semi-empirical calculations.
- SCF methods.
- Møller-Plesset perturbation theory (MP2, MP3, MP4, MP5).
- Built-in DFT methods.
- B3LYP and other Hybrid functionals.
- Exchange functionals: PBE, MPW, PW91, Slater, X-alpha, Gill96, TPSS.
- Correlation functionals: PBE, TPSS, VWN, PW91, LYP, PL, P86, B95.
- ONIOM (QM/MM method) up to three layers.
- Complete active space (CAS) and Multi-configurational self-consistent field calculations
- Coupled cluster calculations.
- QCI methods.
- Quantum chemistry composite methods - CBS-QB3, CBS-4, CBS-Q, CBS-Q/APNO, G1, G2, G3, W1 high-accuracy methods.
Major Release history
Gaussian70, Gaussian76, Gaussian77, Gaussian78, Gaussian80, Gaussian82, Gaussian83, Gaussian85, Gaussian86, Gaussian88, Gaussian90, Gaussian 92, Gaussian93, Gaussian 94, Gaussian95, Gaussian96, Gaussian 98, Gaussian 03
License controversy
Gaussian, Inc. has 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, the list of scientists so banned included John Pople (the program's initial creator) prior to his death in 2004. Scientists at several notable academic institutions, including Caltech and U.C. Berkeley, the site claims, have been blacklisted. This controversial practice has been remarked on by publications such as Nature and Chemical and Engineering News 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"..
Gaussian corporation refutes 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."
See also
External links
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