Ruiheng Song, Thomas M Henderson, Gustavo E Scuseria
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引用次数: 0
Abstract
Complex conjugation symmetry breaking and restoration generates two nonorthogonal 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. By adding spin flip projection, we can also recover time reversal symmetry in the same coupled cluster framework. We also show results including point group symmetry projection.
期刊介绍:
The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.