Extending the Perturbative Triples Correction in Coupled-Cluster Theory to Account for Inactive Orbitals
Coupled-cluster singles and doubles calculations with perturbative triples [CCSD(T)] offer high accuracy with significant cost. The standard way to reduce the cost of a CCSD(T) calculation is by excluding molecular orbitals from the correlated calculation. While this speeds up the calculation, it al...
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2024
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