^ "Comments on the "Banned by Gaussian" Website".^ "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". where A is the amplitude, b is the normalized bandwidth, q is the attenuation, f c is the center frequency (Hz), d is the delay, and N is the samples. "Development and use of quantum molecular models. If the sequence Y represents Gauss-Mod Sine Pattern, the Gaussian Modulated Sine Pattern VI generates the pattern according to the following equations. Pople, Gaussian 70 (Quantum Chemistry Program Exchange, Program No.
Gaussian software suite 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. Quantum chemistry composite methods – 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.The preparation of input files and the analysis of the output files are not easy tasks and often involve laborious and complex steps. which are often carried out using the Gaussian suite of programs. Exchange functionals: PBE, MPW, PW91, Slater, X-alpha, Gill96, TPSS. molUP: A VMD plugin to handle QM and ONIOM calculations using the gaussian software.Built-in density functional theory (DFT) methods.
Møller–Plesset perturbation theory (MP2, MP3, MP4, MP5). The Orion Gaussian Module will help researchers in all fields using electronic-structure modeling software expand their quantum chemistry work by using Gaussian's programs in conjunction with.Hartree–Fock method: restricted, unrestricted, and restricted open-shell.