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GAUSSIAN

GAUSSIAN is a computational chemistry software program initially released in 1970 by John Pople[1] and his research group at Carnegie-Mellon University as Gaussian 70.[2] It has been continuously updated since then.[3] The name originates from Pople's use of Gaussian orbitals to speed up calculations compared to those using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree-Fock calculations. The current version of the program is Gaussian 09[4]. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of CMU, and since 1987 has been developed and licensed by Gaussian, Inc.

Gaussian quickly became a popular and widely-used electronic structure program. Prof. Pople and his students and post-docs 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:[5]

* Molecular mechanics.
o AMBER.
o Uff force field.
o DREIDING force field.
* Semi-empirical calculations.
o AM1, PM3, CNDO, INDO, MINDO/3, MNDO.
* SCF methods.
o Restricted, Unrestricted, and Restricted Open-shell Hartree-Fock.
* Møller-Plesset perturbation theory (MP2, MP3, MP4, MP5).
* Built-in DFT methods.
o B3LYP and other Hybrid functionals.
o Exchange functionals: PBE, MPW, PW91, Slater, X-alpha, Gill96, TPSS.
o Correlation functionals: PBE, TPSS, VWN[6], 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, Gaussian 09
License controversy

Gaussian, Inc. has attracted controversy for its licensing terms that stipulate that researchers who work with competing software packages are not permitted to use the software. Some scientists consider these terms overly restrictive[1]. The anonymous group bannedbygaussian.org [7] has published a list of scientists who are not permitted to use GAUSSIAN software, including ones from notable academic institutions such as Caltech and U.C. Berkeley. These assertions were repeated by Jim Giles in 2004 in Nature.[8] The controversy was also noted by Chemical and Engineering News[9][10] and the World Association of Theoretically Oriented Chemists Scientific Board, held a referendum of its members on this issue with a majority approving the resolution deploring the restrictive licenses.[11].

Gaussian corporation disputes these claims[12], noting that all of the listed institutions do in fact have licenses for everyone but directly competing researchers. They also claim that not licensing competitors is in fact standard practice in the software industry.
References

1. ^ "Publisher's note: Sir John A. Pople, 1925-2004". Journal of Computational Chemistry (Wiley Interscience) 25 (9): fmv-vii. doi:10.1002/jcc.20049.
2. ^ W. J. Hehre, W. A. Lathan, R. Ditchfield, M. D. Newton, and J. A. Pople, Gaussian 70 (Quantum Chemistry Program Exchange, Program No. 237, 1970)
3. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.4 pg 336, Gaussian
4. ^ http://www.gaussian.com/g_tech/g_ur/m_citation.htm
5. ^ Gaussian online manual
6. ^ Vosko, S.H.; L. Wilk and M. Nusair (August, 1, 1980). "Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis". Canadian Journal of Physics (NRC Research Press) 58: 1200-1211.
7. ^ Banned By Gaussian
8. ^ Jim Giles (May 20, 2004). "Software company bans competitive users" ([dead link] – Scholar search). Nature 429: 231. doi:10.1038/429231a. http://www.nature.com/nature/journal/v429/n6989/full/429231a.html. Retrieved 2007-06-25.
9. ^ "Grumblings about Gaussian". Chemical and Engineering News 82 (10): 29.
10. ^ "Quantum Chemistry Uproar". Chemical and Engineering News 77 (28): 27–30.
11. ^ WATOC discussion on Computational Software
12. ^ Comments on the "Banned by Gaussian" Website

See also

* Quantum chemistry software
* Firefly
* GAMESS
* HONDO
* MOLCAS
* MOLPRO
* MPQC
* CP2K
* NWChem
* PQS
* Psi3
* Q-Chem
* Spartan
* TURBOMOLE

External links

* Gaussian Homepage
* Gaussian detractors
* Gaussian's Response

Chemistry Index

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