GAUSSIAN

Generally, the word Gaussian pertains to Carl Friedrich Gauss and his ideas.

GAUSSIAN is a computational chemistry software program 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 calculations compared to those 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 09. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of CMU, and since 1987 has been developed and licensed by Gaussian, Inc.

Gaussian quickly became a popular and widely-used electronic structure program. Prof. Pople and his students and post-docs were among those who pushed the development of the package, including cutting-edge research in quantum chemistry and other fields.

Standard Capabilities

According to the most recent Gaussian manual, the package can do: Molecular mechanics.
AMBER.
Uff force field.
DREIDING force field.
Semi-empirical calculations.
AM1, PM3, CNDO, INDO, MINDO/3, MNDO.
SCF methods.
Restricted, Unrestricted, and Restricted Open-shell Hartree-Fock.
Møller-Plesset perturbation theory (MP2, MP3, MP4, MP5).
Built-in 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.
QCI methods.
Quantum chemistry composite methods - CBS-QB3, CBS-4, CBS-Q, CBS-Q/APNO, G1, G2, G3, W1 high-accuracy methods.

Major Release history

Gaussian70, Gaussian76, Gaussian77, Gaussian78, Gaussian80, Gaussian82, Gaussian83, Gaussian85, Gaussian86, Gaussian88, Gaussian90, Gaussian 92, Gaussian93, Gaussian 94, Gaussian95, Gaussian96, Gaussian 98, Gaussian 03, Gaussian 09

License controversy

Gaussian, Inc. has attracted controversy for its licensing terms, which a few competing scientists consider overly restrictive: researchers who work with competing software packages are not sold licenses for the software. The anonymous group bannedbygaussian.org has published a list of competing scientists, including ones from notable academic institutions, including Caltech and U.C. Berkeley. These assertions were repeated by Jim Giles in 2004 in Nature. The controversy was also noted by Chemical and Engineering News and the World Association of Theoretically Oriented Chemists Scientific Board, held a referendum of its members on this issue with a majority approving the resolution deploring the restrictive licenses..

Gaussian corporation refutes these claims, noting that all of the listed institutions do in fact have licenses for everyone but directly competing researchers. They also note that not licensing competitors is in fact standard practice in the software industry.

Translation

The word "GAUSSIAN" occurs as such in the following languages: English, German, Indonesian, Japanese, Polish, Russian, Chinese.

Translation(s) in other languages: Spanish: Gaussian, French: Gaussian.