Combining complex conjugation, time-reversal, and spin symmetry projection of coupled cluster wave functions
arxiv(2024)
摘要
Complex conjugation symmetry breaking and restoration generate two
non-orthogonal configurations at the Hartree-Fock level that can capture static
correlation naturally. In conjunction with broken spin-symmetry coupled cluster
theory, the symmetry-projected wave function shows good agreement with full
configuration interaction in beryllium hydride insertion, lithium fluoride
dissociation, and symmetric stretching of tetrahedral H_4. By adding spin
flip projection, we can also recover time reversal symmetry in the same coupled
cluster framework.
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