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| Format: | Preprint |
| Veröffentlicht: |
2024
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| Online-Zugang: | https://arxiv.org/abs/2411.11245 |
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| _version_ | 1866929661334781952 |
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| author | Gururangan, Karthik Shen, Jun Piecuch, Piotr |
| author_facet | Gururangan, Karthik Shen, Jun Piecuch, Piotr |
| contents | We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC) and equation-of-motion (EOM) CC counterparts, to recover the ground- and excited-state potential cuts of the water molecule along the O-H bond-breaking coordinate obtained in the parent CC/EOMCC calculations with a full treatment of singles, doubles, and triples (CCSDT/EOMCCSDT). We demonstrate that the active-orbital-based and adaptive CC($P$;$Q$) approaches closely approximate the CCSDT/EOMCCSDT data using significantly reduced computational costs while improving the CR-CC and CR-EOMCC energetics in stretched regions of the O-H bond-breaking potentials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_11245 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Extension of the Active-Orbital-Based and Adaptive CC($P$;$Q$) Approaches to Excited Electronic States: Application to Potential Cuts of Water Gururangan, Karthik Shen, Jun Piecuch, Piotr Chemical Physics Computational Physics We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC) and equation-of-motion (EOM) CC counterparts, to recover the ground- and excited-state potential cuts of the water molecule along the O-H bond-breaking coordinate obtained in the parent CC/EOMCC calculations with a full treatment of singles, doubles, and triples (CCSDT/EOMCCSDT). We demonstrate that the active-orbital-based and adaptive CC($P$;$Q$) approaches closely approximate the CCSDT/EOMCCSDT data using significantly reduced computational costs while improving the CR-CC and CR-EOMCC energetics in stretched regions of the O-H bond-breaking potentials. |
| title | Extension of the Active-Orbital-Based and Adaptive CC($P$;$Q$) Approaches to Excited Electronic States: Application to Potential Cuts of Water |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2411.11245 |