7/9/2023 0 Comments Gaussian 03 download![]() Quantum chemistry composite methods – CBS-QB3, CBS-4, CBS-Q, CBS-Q/APNO, G1, G2, G3, W1 high-accuracy methods.Quadratic configuration interaction (QCI) methods.Complete active space (CAS) and multi-configurational self-consistent field calculations.ONIOM ( QM/MM method) up to three layers.Correlation functionals: PBE, TPSS, VWN, PW91, LYP, PL, P86, B95.Exchange functionals: PBE, MPW, PW91, Slater, X-alpha, Gill96, TPSS.Built-in density functional theory (DFT) methods.Møller–Plesset perturbation theory (MP2, MP3, MP4, MP5).Hartree–Fock method: restricted, unrestricted, and restricted open-shell.Austin Model 1 (AM1), PM3, CNDO, INDO, MINDO/3, MNDO.Semi-empirical quantum chemistry method calculations. ![]() According to the most recent Gaussian manual, the package can do:
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