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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On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants : Some Difficult Cases. / Faber, Rasmus; Sauer, Stephan P. A.

I: Theoretical Chemistry Accounts, Bind 137, 35, 2018.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Faber, R & Sauer, SPA 2018, 'On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants: Some Difficult Cases', Theoretical Chemistry Accounts, bind 137, 35. https://doi.org/10.1007/s00214-018-2217-0

APA

Faber, R., & Sauer, S. P. A. (2018). On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants: Some Difficult Cases. Theoretical Chemistry Accounts, 137, [35]. https://doi.org/10.1007/s00214-018-2217-0

Vancouver

Faber R, Sauer SPA. On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants: Some Difficult Cases. Theoretical Chemistry Accounts. 2018;137. 35. https://doi.org/10.1007/s00214-018-2217-0

Author

Faber, Rasmus ; Sauer, Stephan P. A. / On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants : Some Difficult Cases. I: Theoretical Chemistry Accounts. 2018 ; Bind 137.

Bibtex

@article{794c8b19448b4c80b76dfb64350253f3,
title = "On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants: Some Difficult Cases",
abstract = "The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) 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 (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.",
author = "Rasmus Faber and Sauer, {Stephan P. A.}",
year = "2018",
doi = "10.1007/s00214-018-2217-0",
language = "English",
volume = "137",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer",

}

RIS

TY - JOUR

T1 - On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants

T2 - Some Difficult Cases

AU - Faber, Rasmus

AU - Sauer, Stephan P. A.

PY - 2018

Y1 - 2018

N2 - The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) 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 (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.

AB - The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) 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 (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.

U2 - 10.1007/s00214-018-2217-0

DO - 10.1007/s00214-018-2217-0

M3 - Journal article

VL - 137

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

M1 - 35

ER -

ID: 186099063