Abstract
Coupled-cluster (CC) theory is one of the most popular theoretical approach for accurate computations molecular properties near equilibrium geometries. Theoretical predictions of chemical reactivity is crucial for understanding many chemical phenomena. However, the accurate computations of chemical reactivity descriptors is a challenging problem in modern computational chemistry. To address this problem, we integrate the extended Koopmans' theorem (EKT) with high level CC methods, such as coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. The accuracy of the EKT-CC methods has been demonstrated for atomic and molecular systems.
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