#Gaussian software software

Note: If OpenGL does not work properly, please use MesaGL instead: You should now be able to run GaussView 6 using the command: Replace GaussianVersion with the version of Gaussian you wish to use. To setup your environment to run GaussView 6, you will need to load a Gaussian module. Those who have been specifically approved for access will be able to run GaussView 6 as detailed in the sections below. It enables users to create Gaussian input files from a graphical interface and visualize the calculation results (plot molecular orbitals and other properties, animate vibrations, visualize predicted spectra, etc.). GaussView 6 is the latest version of a graphical interface that is native to Gaussian. This package includes a wide range of ab initio and semi-empirical methods for energy, gradient, frequency and property calculations. Gaussian is used by chemists, chemical engineers, biochemists and physicists for research in established and emerging areas of chemical interest.

#Gaussian software software

Gaussian is a software package used for calculating molecular electronic structure and properties. If you believe you are eligible to use Gaussian on our clusters, please email the HPRC Help Desk with the request and justification. ^ 'Comments on the 'Banned by Gaussian' Website'.Usage of this software is restricted to Laboratory for Molecular Simulation (LMS) subscribers.^ 'WATOC discussion on Computational Software'.'Software company bans competitive users'. 'Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis'. 'Note on an Approximation Treatment form Many-Electron Systems' (PDF). 'Optimization of parameters for semiempirical methods I. Journal of the American Chemical Society. Comparative tests of theoretical procedures for studying chemical reactions'. 'Development and use of quantum molecular models. Pople, Gaussian 70 (Quantum Chemistry Program Exchange, Program No. List of quantum chemistry and solid-state physics software.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. disputes the accuracy of these descriptions of its policy and actions, noting that all of the listed institutions do in fact have licenses for everyone but directly competing researchers.

The controversy was also noted in 1999 by Chemical and Engineering News (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.

These assertions were repeated by Jim Giles in 2004 in Nature. 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, Gaussian 98, Gaussian 03, Gaussian 09 and 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.

According to the most recent Gaussian manual, the package can do: