English

Combining complex conjugation, time-reversal, and spin symmetry projection of coupled cluster wave functions

Strongly Correlated Electrons 2024-07-18 v2 Chemical Physics

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 H4_4. By adding spin flip projection, we can also recover time reversal symmetry in the same coupled cluster framework.

Keywords

Cite

@article{arxiv.2405.06776,
  title  = {Combining complex conjugation, time-reversal, and spin symmetry projection of coupled cluster wave functions},
  author = {Ruiheng Song and Thomas M. Henderson and Gustavo E. Scuseria},
  journal= {arXiv preprint arXiv:2405.06776},
  year   = {2024}
}

Comments

accepted by J Phys Chem A