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SCIGRESS - Computational Tools - Gaussian

Scigress Explorer can transparently run and visualize results from the third party program Gaussian. Gaussian is not included in the package. Scigress Explorer works with Gaussian 03W revision B.03 or higher.

Gaussian features:

  • Molecular mechanics: AMBER, UFF, and DREIDING
  • 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.