Title:
Basis set convergence of the coupled-cluster correction, delta(CCSD(T))(MP2): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
Basis set convergence of the coupled-cluster correction, delta(CCSD(T))(MP2): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
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Marshall, Michael S.
Burns, Lori A.
Sherrill, C. David
Burns, Lori A.
Sherrill, C. David
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Abstract
In benchmark-quality studies of non-covalent interactions, it is common to estimate interaction energies at the complete basis set (CBS) coupled-cluster through perturbative triples [CCSD(T)] level of theory by adding to CBS second-order perturbation theo
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2011-11
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Article