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| Format: | Preprint |
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2024
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| Online-Zugang: | https://arxiv.org/abs/2412.10688 |
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| _version_ | 1866917918346838016 |
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| author | Gururangan, Karthik Dutta, Achintya Kumar Piecuch, Piotr |
| author_facet | Gururangan, Karthik Dutta, Achintya Kumar Piecuch, Piotr |
| contents | The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its approximate form called DIP-EOMCCSD(T)(a)(4$h$-2$p$) have been formulated and implemented in the open-source CCpy package available on GitHub. The resulting codes work with both nonrelativistic and spin-free scalar-relativistic Hamiltonians. By examining the DIPs of a few small molecules, for which accurate reference data are available, we demonstrate that the DIP-EOMCCSDT(4$h$-2$p$) and DIP-EOMCCSD(T)(a)(4$h$-2$p$) approaches improve the results obtained using the DIP-EOMCC methods truncated at 3$h$-1$p$ or 4$h$-2$p$ excitations on top of the CC calculations with singles and doubles. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_10688 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters Gururangan, Karthik Dutta, Achintya Kumar Piecuch, Piotr Chemical Physics Computational Physics The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its approximate form called DIP-EOMCCSD(T)(a)(4$h$-2$p$) have been formulated and implemented in the open-source CCpy package available on GitHub. The resulting codes work with both nonrelativistic and spin-free scalar-relativistic Hamiltonians. By examining the DIPs of a few small molecules, for which accurate reference data are available, we demonstrate that the DIP-EOMCCSDT(4$h$-2$p$) and DIP-EOMCCSD(T)(a)(4$h$-2$p$) approaches improve the results obtained using the DIP-EOMCC methods truncated at 3$h$-1$p$ or 4$h$-2$p$ excitations on top of the CC calculations with singles and doubles. |
| title | Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2412.10688 |