Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks
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| Format: | Preprint |
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2025
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| _version_ | 1866914043824963584 |
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| author | Gururangan, Karthik Yuwono, Stephen H. DePrince III, A. Eugene Piecuch, Piotr |
| author_facet | Gururangan, Karthik Yuwono, Stephen H. DePrince III, A. Eugene Piecuch, Piotr |
| contents | We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several open-shell molecules, with the goal of approximating high-level EA/IP-EOMCC energetics corresponding to a full treatment of 3-particle-2-hole (3$p$-2$h$) and 3-hole-2-particle (3$h$-2$p$) excitations on top of CC with singles and doubles (CCSD). We show that the active-orbital-based EA/IP-EOMCC CC($P$;$Q$) approaches, abbreviated as EA/IP-CC(t;3), achieve sub-millihartree accuracies relative to the parent EA-EOMCCSD(3$p$-2$h$)/IP-EOMCCSD(3$h$-2$p$) data using reduced computational effort, while improving upon their completely renormalized EA/IP-CR-EOMCC(2,3) counterparts. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2506_16320 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks Gururangan, Karthik Yuwono, Stephen H. DePrince III, A. Eugene Piecuch, Piotr Chemical Physics Computational Physics We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several open-shell molecules, with the goal of approximating high-level EA/IP-EOMCC energetics corresponding to a full treatment of 3-particle-2-hole (3$p$-2$h$) and 3-hole-2-particle (3$h$-2$p$) excitations on top of CC with singles and doubles (CCSD). We show that the active-orbital-based EA/IP-EOMCC CC($P$;$Q$) approaches, abbreviated as EA/IP-CC(t;3), achieve sub-millihartree accuracies relative to the parent EA-EOMCCSD(3$p$-2$h$)/IP-EOMCCSD(3$h$-2$p$) data using reduced computational effort, while improving upon their completely renormalized EA/IP-CR-EOMCC(2,3) counterparts. |
| title | Extension of the CC($P$;$Q$) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster Frameworks |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2506.16320 |