Gaussian (software)
| Original author(s) | John Pople |
|---|---|
| Developer(s) | Carnegie Mellon University Gaussian, Inc. |
| Initial release | 1970 |
| Stable release | Gaussian 16
/ 2017 |
| License | Proprietary |
| Website | www |
Gaussian
Standard abilities
According to the most recent Gaussian manual, the package can do:[6]
- Molecular mechanics
- AMBER
- Universal force field(UFF)
- DREIDING force field
- Semi-empirical quantum chemistry method calculations
- Self-consistent field(SCF methods)
- Hartree–Fock method: restricted, unrestricted, and restricted open-shell
- Møller–Plesset perturbation theory (MP2,[9] MP3, MP4, MP5).
- Built-in density functional theory (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
- Quadratic configuration interaction (QCI) methods
- Quantum chemistry composite methods – CBS-QB3, CBS-4, CBS-Q, CBS-Q/APNO, G1, G2, G3, W1 high-accuracy methods
Official release history
Gaussian 70, Gaussian 76, Gaussian 80, Gaussian 82, Gaussian 86, Gaussian 88, Gaussian 90, Gaussian 92, Gaussian 92/DFT, Gaussian 94, and Gaussian 98, Gaussian 03, Gaussian 09, Gaussian 16.
Other programs named 'Gaussian XX' were placed among the holdings of the Quantum Chemistry Program Exchange. These were unofficial, unverified ports of the program to other computer platforms.
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
Gaussian, Inc. 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 that not licensing competitors is standard practice in the software industry and members of the Gaussian collaboration community have been refused licenses from competing institutions.
See also
References
- ^
"Publisher's note: Sir John A. Pople, 1925-2004". Journal of Computational Chemistry. 25 (9): fmv–vii. 2004. PMID 15116364.
- ^ "John Pople and Gaussian".
- ^ 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".
- ^ "Gaussian online manual".
- .
- .
- .
- doi:10.1139/p80-159.
- ^ "Banned By Gaussian". Archived from the original on 2018-08-10.
- ^
Jim Giles (2004). "Software company bans competitive users". Nature. 429 (6989): 231. PMID 15152213.
- ^ "Grumblings about Gaussian". Chemical and Engineering News. 82 (10): 29. 2004.
- ^ "Quantum Chemistry Uproar". Chemical and Engineering News. 77 (36): 27–30. 1999. .
- ^ "WATOC discussion on Computational Software".
- ^ "Comments on the "Banned by Gaussian" Website".