What are the best computational methods to study excited states of transition metal clusters?
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The best computational methods to study excited states of transition metal clusters include high-order coupled-cluster (CC) calculations with diffuse containing basis sets, which provide highly accurate excited-state properties . Another approach is the combination of long-range corrected tight-binding density-functional fragment molecular orbital method (FMO-LC-DFTB) with an excitonic Hamiltonian, which allows for efficient calculation of electronically excited states in large molecular assemblies . Variational density functional theory approaches to excited electronic states can also be used, although limitations of the commonly used self-consistent field (SCF) procedure need to be addressed . Additionally, approaches that combine coupled-cluster and perturbation theory based on a predefined active space of orbitals have shown good performance in treating excitations in transition metal clusters . These computational methods provide valuable insights into the electronic structure and reactivity of transition metal clusters, which are important for understanding their catalytic properties .
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20 Citations | The paper does not provide information on the best computational methods to study excited states of transition metal clusters. |
29 Nov 2022 | The paper does not mention any specific computational methods for studying excited states of transition metal clusters. |
43 Citations | The paper discusses the limitations of the commonly used self-consistent field (SCF) procedure in studying excited electronic states. |
13 Citations | The paper evaluates the performance of active space approaches combining coupled-cluster and perturbation theory for studying excited states of transition metal clusters. |
| The paper does not mention specific computational methods for studying excited states of transition metal clusters. |
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