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 ◽

10.1007/s00214-018-2217-0 ◽

2018 ◽

Vol 137 (3) ◽

Author(s):

Rasmus Faber ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Difficult Cases

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On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin–Spin Coupling Constants: Vicinal Fluorine–Fluorine Couplings

Advances in Quantum Chemistry ◽

10.1016/s0065-3276(05)48012-0 ◽

2005 ◽

pp. 161-183 ◽

Author(s):

Marina Sanchez ◽

Patricio F. Provasi ◽

Gustavo A. Aucar ◽

Stephan P.A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

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The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S):Ab initiocalculations using optimized contracted basis sets

The Journal of Chemical Physics ◽

10.1063/1.1379331 ◽

2001 ◽

Vol 115 (3) ◽

pp. 1324-1334 ◽

Author(s):

Patricio F. Provasi ◽

Gustavo A. Aucar ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Core–valence Gaussian basis sets of double and triple zeta quality for Li to Ar. Applications in calculations of indirect nuclear spin–spin coupling constants

Chemical Physics Letters ◽

10.1016/j.cplett.2012.07.043 ◽

2012 ◽

Vol 546 ◽

pp. 153-158 ◽

Author(s):

P.J.P. de Oliveira ◽

M.S. Gomes ◽

J.M. Pires

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Gaussian Basis Sets ◽

Spin Coupling Constants ◽

Triple Zeta ◽

Spin Spin Coupling

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Efficient J ‐oriented tin basis sets for the correlated calculations of indirect nuclear spin–spin coupling constants

Magnetic Resonance in Chemistry ◽

10.1002/mrc.5132 ◽

2021 ◽

Author(s):

Yuriy Yu Rusakov ◽

Irina L. Rusakova

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2448 ◽

2009 ◽

Vol 47 (8) ◽

pp. 674-683 ◽

Author(s):

Teobald Kupka

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Set ◽

Density Functionals ◽

Complete Basis ◽

Complete Basis Set ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

The Journal of Chemical Physics ◽

10.1063/1.3465553 ◽

2010 ◽

Vol 133 (5) ◽

pp. 054308 ◽

Author(s):

Patricio F. Provasi ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I)

The Journal of Chemical Physics ◽

10.1063/1.481219 ◽

2000 ◽

Vol 112 (14) ◽

pp. 6201-6208 ◽

Author(s):

Patricio F. Provasi ◽

Gustavo A. Aucar ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Vicinal Coupling Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

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An efficient method for generating property-energy consistent basis sets. New pecJ-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin-spin coupling constants involving 1H, 13C, 15N, and 19F nuclei

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01984h ◽

2021 ◽

Author(s):

Yuriy Yu. Rusakov ◽

Irina L Rusakova

Keyword(s):

Efficient Method ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Set ◽

High Quality ◽

Spin Coupling Constants ◽

Consistent Basis ◽

Spin Spin Coupling

This paper presents a new method of generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The PEC method generates a basis set that...

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Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2369 ◽

2009 ◽

Vol 47 (3) ◽

pp. 210-221 ◽

Author(s):

Teobald Kupka

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Set ◽

Spin Coupling Constants ◽

Correlation Consistent ◽

Consistent Basis ◽

Spin Spin Coupling

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Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

Molecular Physics ◽

10.1080/00268979709482780 ◽

1997 ◽

Vol 91 (5) ◽

pp. 897-907 ◽

Author(s):

SHEELA KIRPEKAR ◽

THOMAS ENEVOLDSEN ◽

JENS ODDERSHEDE ◽

WILLIAM RAYNES

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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