Oct 14, 2019 Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems.
Can somebody guide me through the installation of gaussian 16 on ubuntu 16.04? Hello everyone, I have obtained a campus licence for Gaussian 16 and I have now the.tgz. This is the Gaussian 16 and GaussView software, copied from the discs. I cannot provide these files. Place them in the same directory as this repository. How do I use this? You'll need to make some modifications. First, check out addgaussianuser.applescript. The installation manual specifies that you'll need to create a specific group of users for this software. Linux compilation instructions for; GAMESS; MOPAC 7; Tinker 7.X; Compiler Installation Instructions. Linux installation instructions for; f2c translator / f77 compiler; OS X installation instructions for; Fortran Compilers; Operating System Support. Linux; Apache web server configuration; Certbot installation instructions; CentOS 7 installation.
| 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.
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.
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]
Gaussian 16 Installation Instructions
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.
Oct 14, 2019 Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems.
Can somebody guide me through the installation of gaussian 16 on ubuntu 16.04? Hello everyone, I have obtained a campus licence for Gaussian 16 and I have now the.tgz. This is the Gaussian 16 and GaussView software, copied from the discs. I cannot provide these files. Place them in the same directory as this repository. How do I use this? You'll need to make some modifications. First, check out addgaussianuser.applescript. The installation manual specifies that you'll need to create a specific group of users for this software. Linux compilation instructions for; GAMESS; MOPAC 7; Tinker 7.X; Compiler Installation Instructions. Linux installation instructions for; f2c translator / f77 compiler; OS X installation instructions for; Fortran Compilers; Operating System Support. Linux; Apache web server configuration; Certbot installation instructions; CentOS 7 installation.
| 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.
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.
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]
Gaussian 16 Installation Instructions
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]
- ^'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'.
External links[edit]
Gaussian 16 Installation
The Department of Chemistry only makes this software available to research groups who have contributed towards the cost of acquiring the media.
Linux machines in Chemistry
Within the Department of Chemistry this package is installed on all managed Linux workstations but can only be used by research groups who have contributed to the cost of the software. Access is controlled by membership of the gaussian16 Unix group. If you are a member of the Department of Chemistry and your group would like to get access to the Linux software please email support@ch.cam.ac.uk for the price, which is per-group and covers as many machines as you want provided they are physically located at the University.
Members of groups who have contributed to the cost of the Linux software may also install it on unmanaged Linux machines physically located within the University. Please see here for details.
Gaussian 16 in other parts of the University
The licence Chemistry has arranged for Gaussian 16 covers the whole University. Other departments can access the software either by purchasing media sets directly from Gaussian, Inc or by arranging with Chemistry to pay a share of the licence cost and then getting the software via Chemistry. Contact support@ch.cam.ac.uk for details.
Other software from Gaussian
The University has site licences for Gaussian 09 for Linux and Mac, Gaussian 03 for Linux, Gaussview 5 for Linux and Mac, and Gaussview 6 for Linux and Mac.
On managed Linux machines load the gaussian16module to access the software. The program itself is called g16. We have several different gaussian16 module versions available which support different CPU types. If you have trouble with Gaussian crashing with messages like 'illegal instruction' you probably need to try a module for a different CPU type. The gaussian16/16-A03/x86_64 module should work on all managed Linux machines but will not give the fastest performance on modern CPUs.
We also have Gaussview 6 (a graphical frontend to Gaussian) available. Loading the gaussian module will also make gaussview available in your environment. Type gview to start it.
Gaussian16 group
Access to Gaussian 16 is restricted by a nested group which is stored in Admitto for most machines. Some of the clusters have the group locally. New users are supposed to be added automatically. If a new research group contributes to the cost of media, add their '-users' group to the gaussian16 group in AD, update the list of groups contributing to Gaussian 16.
