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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المؤلف الرئيسي:	Steven R. Gwaltney (2325082) (author)
منشور في:	2024
الموضوعات:	Biophysics Biochemistry Cell Biology Genetics Molecular Biology Neuroscience Physiology Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified also throws away internal triples term doubles corrections along perturbative triples correction total correlation energy pcvtz basis set excluding molecular orbitals inactive orbitals coupled perturbative triples molecular orbitals inactive orbitals correlation energy transformed hamiltonian standard way small molecules perturbation expansion doubles calculations cluster theory cluster singles
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Extending the Perturbative Triples Correction in Coupled-Cluster Theory to Account for Inactive Orbitals

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