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- W2801359563 abstract "We study the performance of the two-determinant (TD) coupled-cluster (CC) method which, unlike conventional ground-state single-reference (SR) CC methods, can, in principle, provide a naturally spin-adapted treatment of the lowest-lying open-shell singlet (OSS) and triplet electronic states. Various choices for the TD-CC reference orbitals are considered, including those generated by the multi-configurational self-consistent field method. Comparisons are made with the results of high-level SR-CC, equation-of-motion (EOM) CC, and multi-reference EOM calculations performed on a large test set of over 100 molecules with low-lying OSS states. It is shown that in cases where the EOMCC reference function is poorly described, TD-CC can provide a significantly better quantitative description of OSS total energies and OSS-triplet splittings." @default.
- W2801359563 created "2018-05-17" @default.
- W2801359563 creator A5027217102 @default.
- W2801359563 creator A5045574652 @default.
- W2801359563 creator A5073752816 @default.
- W2801359563 creator A5088187289 @default.
- W2801359563 date "2018-04-24" @default.
- W2801359563 modified "2023-10-02" @default.
- W2801359563 title "Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical molecules" @default.
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- W2801359563 doi "https://doi.org/10.1063/1.5025170" @default.
- W2801359563 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29716199" @default.
- W2801359563 hasPublicationYear "2018" @default.
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