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Yann Damour 2024-04-19 16:45:54 +02:00
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@ -127,7 +127,7 @@ CC theory starts with a parametrized wave function, typically referred to as the
\begin{equation}
\ket{\Psi_{\text{CC}}} = e^{\hat{T}} \ket{\Phi}
\end{equation}
where $|\ket{\Phi}$ is the reference determinant, and $\hat{T}$ is the cluster operator representing single, double, triple, and higher excitations from the reference wave function.
where $\ket{\Phi}$ is the reference determinant, and $\hat{T}$ is the cluster operator representing single, double, triple, and higher excitations from the reference wave function.
Coupled Cluster with Singles and Doubles (CCSD) includes single and double excitations and represents the most commonly used variant of CC theory due to its favorable balance between accuracy and computational cost.
Coupled Cluster with Singles, Doubles, and perturbative Triples (CCSD(T)) incorporates a perturbative correction to the CCSD energy to account for some higher-order correlation effects, and stands as the gold standard of quantum chemistry.