Gaussian (software)

Gaussian ˈgaʊsiən is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. 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. 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. According to the most recent Gaussian manual, the package can do: Molecular mechanics AMBER Universal force field (UFF) DREIDING force field Semi-empirical quantum chemistry method calculations Austin Model 1 (AM1), PM3, CNDO, INDO, MINDO/3, MNDO Self-consistent field (SCF methods) Hartree–Fock method: restricted, unrestricted, and restricted open-shell Møller–Plesset perturbation theory (MP2, 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, 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 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. Other programs named 'Gaussian XX' were placed among the holdings of the Quantum Chemistry Program Exchange.