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.
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