A new coupled-cluster method that includes four-hole-two-particle excitations and triple clusters gives near-exact double ionization potentials for small molecules.
Geertsen , author M
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2024 1verdicts
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Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters
A new coupled-cluster method that includes four-hole-two-particle excitations and triple clusters gives near-exact double ionization potentials for small molecules.