Gaussian software and compare with other similar softwares

#GAUSSIAN SOFTWARE AND COMPARE WITH OTHER SIMILAR SOFTWARES INSTALL#

The anonymous group has published a list of scientists whom it claims are not permitted to use GAUSSIAN software. Some scientists consider these terms overly restrictive. has attracted controversy for its licensing terms that stipulate that researchers who develop competing software packages are not permitted to use the software. These were unofficial, unverified ports of the program to other computer platforms. Other programs named 'Gaussian XX' were placed among the holdings of the Quantum Chemistry Program Exchange. 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.

Quantum chemistry composite methods вЂ“ CBS-QB3, CBS-4, CBS-Q, CBS-Q/APNO, G1, G2, G3, W1 high-accuracy methods.

Quadratic configuration interaction (QCI) methods.

Complete active space (CAS) and multi-configurational self-consistent field calculations.

ONIOM ( QM/MM method) up to three layers.

Correlation functionals: PBE, TPSS, VWN, PW91, LYP, PL, P86, B95.

Exchange functionals: PBE, MPW, PW91, Slater, X-alpha, Gill96, TPSS.

Built-in density functional theory (DFT) methods.

MГёllerвЂ“Plesset perturbation theory (MP2, MP3, MP4, MP5).

HartreeвЂ“Fock method: restricted, unrestricted, and restricted open-shell.

Austin Model 1 (AM1), PM3, CNDO, INDO, MINDO/3, MNDO.

Semi-empirical quantum chemistry method calculations.RunДЄnd compare your output with the examples.According to the most recent Gaussian manual, the package can do: To test the installation pick a test input file out of the tests/com subdirectory of the program directory. It also warns the user if they are not in the Unix group 'gaussian09', as they will not be able to use the software. The gaussian modulefile is mildly interesting in that it works out the correct per-user scratch directory. They are GAUSS_EXEDIR, GAUSS_SCRDIR, and g09root.

#GAUSSIAN SOFTWARE AND COMPARE WITH OTHER SIMILAR SOFTWARES INSTALL#

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). I followed the installation instructions by translating them into bash. If a new research group contributes to the cost of media, add their '-users' group to the gaussian09 group in AD. New users are supposed to be added automatically. Some of the clusters have the group locally. For use within the department of Chemistry please see Gaussview.ДЄccess to Gaussian 09 is restricted by a nested group which is stored in Admitto for most machines. The University also has a site licence for Gaussview 5 and 6 for Linux and Mac. Within the Department of Chemistry this is available to groups who helped fund it. The University also has a site licence for Gaussian 16 for Linux. See the Gaussian 03 documentation for details. Within the Department of Chemistry Gaussian 03 is installed on all managed Linux workstations and can be used by anyone in the department. The University also has a site licence for Gaussian 03 for Linux. Media to go with this licence have to be purchased directly from Gaussian Inc. The information is posted here in the hope that it helps would-be users of Gaussian in the University. This licence was not arranged by the Department of Chemistry. The University as a whole has a site licence for Gaussian 09 for both Linux and Mac. Gaussian 09 in other parts of the University Within the Department of Chemistry this package may also be installed on Macs that are physically located within 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.

If you are a member of the Department of Chemistry and your group would like to get access to the Linux software please email for the price, which is per-group and covers as many machines as you want provided they are physically located at the University. Access is controlled by membership of the gaussian09 Unix group. 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.

Gaussian software and compare with other similar softwares