Gaussian (software)

Gaussian /ˈɡaʊsɪən/ is a computer program for computational chemistry initially released in 1970 by John Pople^[1][2] and his research group at Carnegie-Mellon University as Gaussian 70.^[3] It has been continuously updated since then.^[4] 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.^[5] 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.

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:^[6]

• Molecular mechanics.
  • AMBER.
  • UFF.
  • DREIDING force field.
• Semi-empirical calculations.
  • AM1,^[7] PM3,^[8] CNDO, INDO, MINDO/3, MNDO.
• SCF methods.
  • Restricted, Unrestricted, and Restricted open-shell Hartree–Fock.
• Møller–Plesset perturbation theory (MP2,^[9] 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,^[10] 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

Gaussian80 was the first version published on Quantum Chemical Program Exchange (QCPE) to run on IBM mainframes.^[11] It was ported from the VAX version by Pieter van Kampen of the university of Leiden, the Netherlands.

License controversy

In the past, Gaussian, Inc. has attracted controversy for its licensing terms that stipulate that researchers who develop competing software packages are not permitted to use the software. Some scientists consider these terms overly restrictive. The anonymous group bannedbygaussian.org^[12] has published a list of scientists whom it claims are not permitted to use GAUSSIAN software. These assertions were repeated by Jim Giles in 2004 in Nature.^[13] The controversy was also noted in 1999 by Chemical and Engineering News^[14][15] (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.^[16]

Gaussian, Inc. disputes the accuracy of these descriptions of its policy and actions,^[17] noting that all of the listed institutions do in fact have licenses for everyone but directly competing researchers. They also claim that not licensing competitors is in fact standard practice in the software industry and members of the Gaussian collaboration community have been refused licenses from competing institutions.

See also

• List of quantum chemistry and solid state physics software

References

External links

• Gaussian Homepage
• Gaussian detractors
• Gaussian's Response