MCQDPTMulti-Configuration Quasi-Degenerate Perturbation Theory (computational chemistry)
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Calculations were performed using the triply split 6-311G ** basis set at various levels of theory including Hartree-Fock (HF), multiconfigurational self-consistent field (MCSCF), multiconfigurational quasidegenerate perturbation theory (MCQDPT) and density-functional theory (DFT).
However, the optimized structures are shown below for: [Ti.sub.2][H.sub.6] a) MCQDPT b) DFT/B3LYP, [Ti.sub.2][H.sub.5] + (c, d) MCQDPT (e) DFT/B3LYP, [Ti.sub.2][H.sub.4] (f) MCSCF bridged isomer and (g) RHF unbridged isomer