Two Determinant Distinguishable Cluster
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arXiv
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866911853612892160 |
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| author | Schraivogel, Thomas Kats, Daniel |
| author_facet | Schraivogel, Thomas Kats, Daniel |
| contents | A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable cluster (2D-DCSD) and the corresponding traditional 2D-CCSD method in a new open-source package written in Julia called ElemCo.jl. The methods were benchmarked on singlet and triplet excited states of valence and Rydberg character, as well as for singlet-triplet gaps of diradicals. It is demonstrated that the distinguishable cluster approximation improves the accuracy of 2D-CCSD. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2401_11935 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Two Determinant Distinguishable Cluster Schraivogel, Thomas Kats, Daniel Chemical Physics A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable cluster (2D-DCSD) and the corresponding traditional 2D-CCSD method in a new open-source package written in Julia called ElemCo.jl. The methods were benchmarked on singlet and triplet excited states of valence and Rydberg character, as well as for singlet-triplet gaps of diradicals. It is demonstrated that the distinguishable cluster approximation improves the accuracy of 2D-CCSD. |
| title | Two Determinant Distinguishable Cluster |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.11935 |