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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
Rasmus Faber,
Stephan P. A. Sauer
Department of Chemistry
8
Citations (Scopus)
40
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Dive into the research topics of 'On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants: Some Difficult Cases'. Together they form a unique fingerprint.
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Keyphrases
Difficult Cases
100%
Diffuse Functions
100%
Nuclear Spin
100%
Spin-spin Coupling Constants
100%
Large Contraction
33%
Double Bond
33%
Triple zeta
33%
Basis Set Limit
33%
Q(V)
33%
Coupling Constant
33%
Double-level
33%
Coupled Cluster
33%
Reliable Performance
33%
Fluorine Atom
33%
Triple Bond
33%
Basis Set Convergence
33%
Fast Convergence
33%
Chemistry
Coupled Cluster Singles and Doubles Theory
100%
Nuclear Spin-Spin Coupling
100%
Spin-Spin Coupling Constant
100%
Triple Bond
50%
Fluorine Atom
50%
Double Bond
50%