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- W2037555985 abstract "A method is presented which combines coupled cluster (CC) and configuration interaction (CI) to describe accurately potential-energy surfaces (PESs). We use the cluster amplitudes extracted from the complete active space CI calculation to manipulate nondynamic correlation to tailor a single reference CC theory (TCC). The dynamic correlation is then incorporated through the framework of the CC method. We illustrate the method by describing the PESs for HF, H2O, and N2 molecules which involve single, double, and triple bond-breaking processes. To the dissociation limit, this approach yields far more accurate PESs than those obtained from the conventional CC method and the additional computational cost is negligible compared with the CC calculation steps. We anticipate that TCC offers an effective and generally applicable approach for many problems." @default.
- W2037555985 created "2016-06-24" @default.
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- W2037555985 date "2005-08-15" @default.
- W2037555985 modified "2023-10-02" @default.
- W2037555985 title "Coupled-cluster method tailored by configuration interaction" @default.
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- W2037555985 doi "https://doi.org/10.1063/1.2000251" @default.
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