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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2601.11856 |
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| _version_ | 1866914341153931264 |
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| author | Priyadarsini, Swati S. Gururangan, Karthik Piecuch, Piotr |
| author_facet | Priyadarsini, Swati S. Gururangan, Karthik Piecuch, Piotr |
| contents | We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selected configuration interaction (CI) approach abbreviated as CIPSI, to excited electronic states via the equation-of-motion (EOM) coupled-cluster (CC) formalism. By examining vertical excitations in CH+ at equilibrium and stretched geometries, adiabatic excitations in CH, and ground- and excited-state potential cuts of water, we demonstrate that the CIPSI-driven CC($P$;$Q$) method converges parent CC/EOMCC singles, doubles, and triples energetics from relatively inexpensive Hamiltonian diagonalizations in CI spaces smaller than the corresponding triples manifolds. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_11856 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Extension of the CIPSI-Driven CC($P$;$Q$) Approach to Excited Electronic States Priyadarsini, Swati S. Gururangan, Karthik Piecuch, Piotr Chemical Physics We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selected configuration interaction (CI) approach abbreviated as CIPSI, to excited electronic states via the equation-of-motion (EOM) coupled-cluster (CC) formalism. By examining vertical excitations in CH+ at equilibrium and stretched geometries, adiabatic excitations in CH, and ground- and excited-state potential cuts of water, we demonstrate that the CIPSI-driven CC($P$;$Q$) method converges parent CC/EOMCC singles, doubles, and triples energetics from relatively inexpensive Hamiltonian diagonalizations in CI spaces smaller than the corresponding triples manifolds. |
| title | Extension of the CIPSI-Driven CC($P$;$Q$) Approach to Excited Electronic States |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2601.11856 |