Two determinant distinguishable cluster.
| Autor: | Schraivogel T; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Kats D; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2024 Mar 28; Vol. 160 (12). |
| DOI: | 10.1063/5.0199274 |
| Abstrakt: | 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. (© 2024 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).) |
| Databáze: | MEDLINE |
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