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| Auteurs principaux: | , , |
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| Format: | Preprint |
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2026
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| Accès en ligne: | https://arxiv.org/abs/2605.20556 |
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| _version_ | 1866913175542169600 |
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| author | Shen, Jun Gururangan, Karthik Piecuch, Piotr |
| author_facet | Shen, Jun Gururangan, Karthik Piecuch, Piotr |
| contents | The double electron attachment (DEA) and double ionization potential (DIP) equation-of-motion coupled-cluster (EOMCC) methods including up to 4-particle-2-hole (4$p$-2$h$) and 4-hole-2-particle (4$h$-2$p$) excitations on top of coupled-cluster singles, doubles, and triples (CCSDT), denoted DEA-EOMCCSDT(4$p$-2$h$) and DIP-EOMCCSDT(4$h$-2$p$), have been efficiently implemented in full and active-space forms. The resulting methods are applied to determine the ground and low-lying excited states of methylene, the singlet-triplet gap of trimethylenemethane, and the lowest singlet and triplet DIPs of 23 atoms and molecules. In all cases considered, the active-space DEA/DIP-EOMCC approaches recover the highly accurate parent DEA-EOMCCSDT(4$p$-2$h$)/DIP-EOMCCSDT(4$h$-2$p$) data at small fractions of the computational costs. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_20556 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters Shen, Jun Gururangan, Karthik Piecuch, Piotr Chemical Physics The double electron attachment (DEA) and double ionization potential (DIP) equation-of-motion coupled-cluster (EOMCC) methods including up to 4-particle-2-hole (4$p$-2$h$) and 4-hole-2-particle (4$h$-2$p$) excitations on top of coupled-cluster singles, doubles, and triples (CCSDT), denoted DEA-EOMCCSDT(4$p$-2$h$) and DIP-EOMCCSDT(4$h$-2$p$), have been efficiently implemented in full and active-space forms. The resulting methods are applied to determine the ground and low-lying excited states of methylene, the singlet-triplet gap of trimethylenemethane, and the lowest singlet and triplet DIPs of 23 atoms and molecules. In all cases considered, the active-space DEA/DIP-EOMCC approaches recover the highly accurate parent DEA-EOMCCSDT(4$p$-2$h$)/DIP-EOMCCSDT(4$h$-2$p$) data at small fractions of the computational costs. |
| title | Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2605.20556 |