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Gaussian is a computer program for computational chemistry initially released in 1970 by John Pople〔 〕 and his research group at Carnegie-Mellon University as Gaussian 70.〔W. J. Hehre, W. A. Lathan, R. Ditchfield, M. D. Newton, and J. A. Pople, Gaussian 70 (Quantum Chemistry Program Exchange, Program No. 237, 1970)〕 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 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: *Molecular mechanics. * *AMBER. * *UFF. * *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. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Gaussian (software)」の詳細全文を読む スポンサード リンク
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