On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases

On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear... The basis set convergence of nuclear spin–spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms, and nine contain double or triple bonds. Results obtained using the ccJ-pVXZ, X = D,T,Q,5, hierarchy of basis sets of Benedikt et al. (J Chem Phys 129:064111, 2008), converge rather slowly towards the basis set limit, but fast convergence can be obtained by adding diffuse functions, in particular for couplings across several bonds. The pcJ-n basis sets of Jensen (J Chem Theory Comput 2:1360–1369, 2006) exhibit large contraction errors for one-bond couplings, but in their uncontracted form they perform better than the ccJ-pVXZ basis sets. For multi-bond couplings, however, diffuse functions should be used, and when including these the two hierarchies show similar performance. The ccJ-pVXZ basis sets with diffuse functions included (aug-ccJ-pVXZ) show consistent performance across all types of SSCCs, with the triple-zeta (X = T) basis set yielding sufficiently good results for most purposes. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Theoretical Chemistry Accounts Springer Journals

On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases

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Publisher
Springer Journals
Copyright
Copyright © 2018 by Springer-Verlag GmbH Germany, part of Springer Nature
Subject
Chemistry; Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra
ISSN
1432-881X
eISSN
1432-2234
D.O.I.
10.1007/s00214-018-2217-0
Publisher site
See Article on Publisher Site

Abstract

The basis set convergence of nuclear spin–spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms, and nine contain double or triple bonds. Results obtained using the ccJ-pVXZ, X = D,T,Q,5, hierarchy of basis sets of Benedikt et al. (J Chem Phys 129:064111, 2008), converge rather slowly towards the basis set limit, but fast convergence can be obtained by adding diffuse functions, in particular for couplings across several bonds. The pcJ-n basis sets of Jensen (J Chem Theory Comput 2:1360–1369, 2006) exhibit large contraction errors for one-bond couplings, but in their uncontracted form they perform better than the ccJ-pVXZ basis sets. For multi-bond couplings, however, diffuse functions should be used, and when including these the two hierarchies show similar performance. The ccJ-pVXZ basis sets with diffuse functions included (aug-ccJ-pVXZ) show consistent performance across all types of SSCCs, with the triple-zeta (X = T) basis set yielding sufficiently good results for most purposes.

Journal

Theoretical Chemistry AccountsSpringer Journals

Published: Feb 23, 2018

References

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