MCSCFMulti-Configuration Self-Consistent Field
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Multiconfigurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree-Fock (HF) and DFT are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond breaking situations).
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).
For [Ti.sub.2][H.sub.4], a doubly hydrogen bridged ground state closed shell singlet structure with [D.sub.2h] symmetry was found at the MCSCF level.