![]() OTHER PURE FUNCTIONALS: VSXC, HCTH functional family, τHCTH, B97D, M06L, SOGGA11, M11L, MN12L, N12, MN15L.CORRELATION FUNCTIONALS: VWN, VWN5, LYP, Perdew 81, Perdew 86, Perdew-Wang 91, PBE, B95, TPSS, revised TPSS, KCIS, BRC, PKZB, VP86, V5LYP.EXCHANGE FUNCTIONALS: Slater, Xα, Becke 88, Perdew-Wang 91, Barone-modified PW91, Gill 96, PBE, OPTX, TPSS, revised TPSS, BRx, PKZB, ωPBEh/HSE, PBEh.Wavefunction stability analysis (HF & DFT)Ĭlosed and open shell energies, gradients & frequencies, and RO energies & gradients are available for all DFT methods.Generalized Valence Bond-Perfect Pairing energies and gradients. ![]() Restricted Active Space SCF (RASSCF) energies and gradients.Complete Active Space SCF (CASSCF) energies, gradients & frequencies.SCF procedure enhancements for very large calculations.EDIIS+CDIIS default algorithm optional Quadratic Convergent SCF.SCF restricted and unrestricted energies, gradients and frequencies, and RO energies and gradients.Custom semi-empirical parameters (Gaussian and MOPAC External formats). ![]()
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