- Gaussian 16 Installation Instructions Diagram
- Gaussian 16 Installation Instructions Diagram
- Gaussian 16 Installation Instructions Pdf
- Installation Instructions Gm
| Original author(s) | John Pople |
|---|---|
| Developer(s) | Carnegie Mellon University Gaussian, Inc. |
| Initial release | 1970; 51 years ago |
| Stable release | |
| Website | www.gaussian.com |
Gaussian/ˈɡaʊsiən/ is a general purpose computational chemistry software package 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 molecular electronic structure calculations as opposed to 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 16.[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.
Feb 15, 2020 Files for gaussian-process, version 0.0.14; Filename, size File type Python version Upload date Hashes; Filename, size gaussianprocess-0.0.14.tar.gz (5.8 kB) File type Source Python version None Upload date Feb 15, 2020 Hashes View. I followed the installation instructions by translating them into bash. It is necessary to have certain environment variables set for Gaussian to run (and on my system they didn't quite match the ones in the install instructions). They are GAUSSEXEDIR, GAUSSSCRDIR, and g09root. Www.msi.umn.edu Gaussian 03: an electronic structure package capable of predicting many properties of atoms, molecules, and reactive systems e.g. Utilizing ab initio, density functional theory, semi-empirical. Mar 11, 2021 The Gaussian Maintenance Program; PC/Mac Product Registration; Gaussian 16 Documentation. Release Notes; Keyword List; G16 Users Reference; G16 IOps Reference; GaussView 6 Help Documentation. GaussView 6 Help; Installation Instructions. Gaussian 16 source code; Gaussian 16 UNIX binary; Gaussian 16 Mac OS X binary; Gaussian 16 for Windows.
Standard abilities[edit]
According to the most recent Gaussian manual, the package can do:[6]
- Molecular mechanics
- Universal force field (UFF)
- DREIDING force field
- Semi-empirical quantum chemistry method calculations
- Austin Model 1 (AM1),[7]PM3,[8]CNDO, INDO, MINDO/3, MNDO
- 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[edit]
Gaussian 03, Gaussian 09, Gaussian 16, 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 16 Installation Instructions Diagram
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[edit]
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 whom 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, 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[edit]
References[edit]
Gaussian 16 Installation Instructions Diagram
- ^'Publisher's note: Sir John A. Pople, 1925-2004'. Journal of Computational Chemistry. 25 (9): fmv–vii. 2004. doi:10.1002/jcc.20049. PMID15116364.
- ^'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'.
- ^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. CiteSeerX10.1.1.457.684. doi:10.1002/jcc.540100208.
- ^C. Møller; M. S. Plesset (1934). 'Note on an Approximation Treatment form Many-Electron Systems'(PDF). Physical Review. 46 (7): 618–622. Bibcode:1934PhRv...46..618M. doi:10.1103/PhysRev.46.618.
- ^Vosko, S.H.; L. Wilk; 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'. Archived from the original on 2018-08-10.
- ^Jim Giles (2004). 'Software company bans competitive users'. Nature. 429 (6989): 231. Bibcode:2004Natur.429..231G. doi:10.1038/429231a. PMID15152213.
- ^'Grumblings about Gaussian'. Chemical and Engineering News. 82 (10): 29. 2004.
- ^'Quantum Chemistry Uproar'. Chemical and Engineering News. 77 (36): 27–30. 1999. doi:10.1021/cen-v077n036.p027.
- ^'WATOC discussion on Computational Software'.
- ^'Comments on the 'Banned by Gaussian' Website'.