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.

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.

Standard abilities[edit]

According to the most recent Gaussian manual, the package can do:^[6]

To get access to sgausbatch, you first need to load a Gaussian module: $ module load Gaussian/16.C.01-avx2-nsc1-bdist. Then to submit a Gaussian job with default wall-time limit simply do: $ sgausbatch gaussianinput.com. Note that you will be prompted for the project (SLURM account) to use if multiple such options are available to you. 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. Gaussian 16 Installation Instructions for Mac OS X In order to run Gaussian 16, several UNIX environment variables must be set in each user’s account. If you are comfortable using UNIX, Gaussian 16 can be set up using the normal instructions for binary UNIX systems. The following alternate instructions make minimal use of UNIX commands. Features introduced since Gaussian 09 Rev A are in blue. Existing features enhanced in Gaussian 16 are in green. Fundamental Algorithms. Calculation of one- & two-electron integrals over any contracted gaussian functions; Conventional, direct, semi-direct and in-core algorithms.

• 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]

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]

1. ^'Publisher's note: Sir John A. Pople, 1925-2004'. Journal of Computational Chemistry. 25 (9): fmv–vii. 2004. doi:10.1002/jcc.20049. PMID15116364.
2. ^'John Pople and Gaussian'.
3. ^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)
4. ^Young, David (2001). 'Appendix A. A.2.4 Gaussian'. Computational Chemistry. Wiley-Interscience. p. 336.
5. ^'Gaussian Citation'.
6. ^'Gaussian online manual'.
7. ^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.
8. ^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.
9. ^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.
10. ^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.
11. ^'Banned By Gaussian'. Archived from the original on 2018-08-10.
12. ^Jim Giles (2004). 'Software company bans competitive users'. Nature. 429 (6989): 231. Bibcode:2004Natur.429..231G. doi:10.1038/429231a. PMID15152213.
13. ^'Grumblings about Gaussian'. Chemical and Engineering News. 82 (10): 29. 2004.
14. ^'Quantum Chemistry Uproar'. Chemical and Engineering News. 77 (36): 27–30. 1999. doi:10.1021/cen-v077n036.p027.
15. ^'WATOC discussion on Computational Software'.
16. ^'Comments on the 'Banned by Gaussian' Website'.

External links[edit]

This is preinstalled on all 64-bit managed Linux workstations. You need to be the 'gaussian' Unix group to access this software but this should happen automatically. It is also preinstalled on the majority of local compute servers.

If you are a member of the Chemistry department and want to use Gaussian 03 on a Linux machine that is not managed by the Chemistry computer officers please contact us. Our licence only permits us to install the software on machines that are physically located in the university.

On managed Linux workstations or compute clusters, load the gaussianmodule to access the software. The program itself is called g03.

Our version of Gaussian 03 only does shared memory parallelization, and only up to 8 threads. This means you can only parallelize within a single computer. Use the %nproc directive in the Gaussian input file to turn on parallelization. There is no need to set OMP_NUM_THREADS as well as %nproc.

We also have Gaussview 5 (a graphical frontend to Gaussian) available. Loading the gaussian module will also make gaussview available in your environment. Type gview to start it.

Some research groups also have access to a newer version of Gaussian which is called Gaussian 09.

Proprietary commercial software. The University of Cambridge has a site licence for a particular release of Gaussian 03 that covers 'staff, students, and faculty'.

There is an online manual. Immediate help is provided by the ghelp command.

Gaussian 16 Installation Instructions Download

Gaussian group

Access to Gaussian is restricted by a Unix 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.

Installing

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 GAUSS_EXEDIR, GAUSS_SCRDIR, and g03root. The gaussian modulefile is mildly interesting in that it works out the correct per-user scratch directory. It also warns the user if they are not in the Unix group 'gaussian', as they will not be able to use the software.

Gaussian 16 Installation Instructions Download

With the E01 release things seemed a bit different. Again I translated the installer into bash. The media came with TCP Linda which allows you to run Gaussian in parallel. We do not have a licence for it so I didn't do that part of the install, or set the Linda environment variable GAUSS_LEXEDIR.

Gaussian 16 Installation Instructions Diagram

The Gaussian installation comes with a file g03.login to be sourced for C-shell users, and a g03.profile which isn't mentioned in the docs. While one might think it was just the equivalent thing for Bourne shell users it sets a slightly different set of environment variables so I am not sure what it's for. I just set (most of) the stuff from g03.login in the module for Gaussian E01. I skipped LD_LIBRARY_PATH because as far as I can see it's totally superfluous and I want to discourage its use. I did add the same directory to the MANPATH that g03.login does, but I cannot see that it achieves anything at all as it doesn't contain any manpages. I also didn't set any of the PGI stuff or anything that was tagged as being for compiling Gaussian.

To test the installation pick a test input file out of the tests/com subdirectory of the program directory. Run

Installation Instructions Pdf

and compare your output with the examples in the 'tests/ia64' subdirectory. I don't know why there's only test output for Itanium in our distro.