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- W2078858650 abstract "Singlet instabilities of the Hartree–Fock (HF) solutions, leading to bond-centered or atom-centered charge-density waves, occur in extended one-dimensional systems, such as a regular cyclic H4n+2 ring. These solutions are much less delocalized than the symmetry-adapted one, as appears when comparing the equivalent localized molecular orbitals. The symmetry-broken solutions exhibit a finite gap at the Fermi level, whereas for the symmetry-adapted solution the gap can be extrapolated with a 1/N law towards a zero asymptotic value. If one performs post-Hartree–Fock calculations, of Mo/ller–Plesset nth order or linearized coupled cluster type, one obtains a higher final energy from the symmetry-broken HF solutions than from the symmetry-adapted HF wave function. A procedure is proposed to obtain directly symmetry-adapted localized self-consistent field orbitals in systems presenting HF instabilities." @default.
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- W2078858650 date "1999-01-08" @default.
- W2078858650 modified "2023-10-16" @default.
- W2078858650 title "Correlation energies obtained from symmetry-adapted versus symmetry-broken Hartree–Fock solutions in a model delocalized one-dimensional system" @default.
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- W2078858650 doi "https://doi.org/10.1063/1.478044" @default.
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