2000 character limit reached
Combining complex conjugation, time-reversal, and spin symmetry projection of coupled cluster wave functions (2405.06776v2)
Published 10 May 2024 in cond-mat.str-el and physics.chem-ph
Abstract: 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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