Gaussian (software)
Gaussian is a computational chemistry software program initially released in 1970 by John Pople[1][2] and his research group at Carnegie-Mellon University as Gaussian 70.[3] It has been continuously updated since then.[4] 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.[5] Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, 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.
Contents |
[edit] Standard Capabilities
According to the most recent Gaussian manual, the package can do:[6]
- Molecular mechanics.
- Semi-empirical calculations.
- SCF methods.
- Møller-Plesset perturbation theory (MP2,[9] 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,[10] 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.
[edit] 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
[edit] License controversy
In the past, Gaussian, Inc. has attracted controversy for its licensing terms that stipulate that researchers who develop competing software packages are not permitted to use the software. Some scientists consider these terms overly restrictive. The anonymous group bannedbygaussian.org [11] has published a list of scientists who it claims are not permitted to use GAUSSIAN software. These assertions were repeated by Jim Giles in 2004 in Nature.[12] The controversy was also noted in 1999 by Chemical and Engineering News[13][14] (repeated without additional content in 2004), and in 2000 the World Association of Theoretically Oriented Chemists Scientific Board, held a referendum of its executive board members on this issue with a majority (23 of 28) approving the resolution opposing the restrictive licenses.[15]
Gaussian corporation disputes the accuracy of these descriptions of its policy and actions,[16] noting that all of the listed institutions do in fact have licenses for everyone but directly competing researchers. They also claim[citation needed] that not licensing competitors is in fact standard practice in the software industry. Finally, they note[citation needed] that few commercial software packages in computational chemistry offer source code to anyone at any price.
[edit] See also
[edit] References
- ^ "Publisher's note: Sir John A. Pople, 1925-2004". Journal of Computational Chemistry 25 (9): fmv–vii. 2004. doi:10.1002/jcc.20049. PMID 15116364.
- ^ "John Pople and Gaussian". http://www.gaussian.com/g_people/pople.htm.
- ^ 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)
- ^ Young, David (2001). "Appendix A. A.2.4 Gaussian". Computational Chemistry. Wiley-Interscience. p. 336.
- ^ "Gaussian Citation". http://www.gaussian.com/g_tech/g_ur/m_citation.htm.
- ^ "Gaussian online manual". http://www.gaussian.com/g_tech/g09ur.htm.
- ^ Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy, James J. P. Stewart (1985). "Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions". Journal of the American Chemical Society 107 (19): 3902–3909. doi:10.1021/ja00299a024.
- ^ James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods I. Method". Journal of Computational Chemistry 10 (2): 209–220. doi:10.1002/jcc.540100208.
- ^ C. Møller and M. S. Plesset (1934). "Note on an Approximation Treatment form Many-Electron Systems". Physical Review 46 (7): 618–622. Bibcode 1934PhRv...46..618M. doi:10.1103/PhysRev.46.618.
- ^ Vosko, S.H.; L. Wilk and M. Nusair (1980). "Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis". Canadian Journal of Physics 58 (8): 1200–1211. Bibcode 1980CaJPh..58.1200V. doi:10.1139/p80-159.
- ^ "Banned By Gaussian". http://www.bannedbygaussian.org/.
- ^ Jim Giles (2004). "Software company bans competitive users". Nature 429 (6989): 231. Bibcode 2004Natur.429..231G. doi:10.1038/429231a. PMID 15152213.
- ^ "Grumblings about Gaussian". Chemical and Engineering News 82 (10): 29. 2004. http://pubs.acs.org/isubscribe/journals/cen/82/i10/html/8210scic.html#Anchor-44867.
- ^ "Quantum Chemistry Uproar". Chemical and Engineering News 77 (36): 27–30. 1999. doi:10.1021/cen-v077n036.p027.
- ^ "WATOC discussion on Computational Software". http://www.ch.ic.ac.uk/watoc/resolution.html.
- ^ "Comments on the "Banned by Gaussian" Website". http://www.gaussian.com/g_misc/silly.htm.
