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Calculated using coupled-cluster interaction energies

The electron correlation problem remains a central research area for quantum chemists, as its solution would provide the exact energies for arbitrary systems. Today there exist many procedures for calculating the electron correlation energy (/), none of which, unfortunately, is both robust and computationally inexpensive. Configuration interaction (Cl) methods provide a conceptually simple route to correlation energies and a full Cl calculation will provide exact energies but only at prohibitive computational cost as it scales factorially with the number of basis functions, N. Truncated Cl methods such as CISD (A cost) are more computationally feasible but can still only be used for small systems and are neither size consistent nor size extensive. Coupled cluster... [Pg.27]


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Calculated Interaction Energies

Cluster coupled

Cluster interaction

Clusters calculations

Clusters interaction energy

Coupled Cluster calculations

Coupled interactions

Coupled-cluster energy

Coupling interactions

Energy use

Interacting coupling

Interaction calculation

Interaction energy

Interaction energy calculation

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