Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementation
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866909455078129664 |
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| author | Manisha Manohar, Prashant Uday Krylov, Anna I |
| author_facet | Manisha Manohar, Prashant Uday Krylov, Anna I |
| contents | We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These variants have been implemented within both the (conventional) double precision (DP) and the single precision (SP) algorithms and will be available in the upcoming major release of {\sl Q-CHEM}. We present here the programmable expressions and some pilot application of $CH_2$ for DIP and DEA EOM-CCSDT. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_07159 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementation Manisha Manohar, Prashant Uday Krylov, Anna I Chemical Physics We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These variants have been implemented within both the (conventional) double precision (DP) and the single precision (SP) algorithms and will be available in the upcoming major release of {\sl Q-CHEM}. We present here the programmable expressions and some pilot application of $CH_2$ for DIP and DEA EOM-CCSDT. |
| title | Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementation |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2501.07159 |