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

2009 ◽  
Vol 47 (3) ◽  
pp. 210-221 ◽  
Author(s):  
Teobald Kupka
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Basis Sets ◽  
Spin Coupling Constants ◽  
Correlation Consistent ◽  
Consistent Basis ◽  
Spin Spin Coupling

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

2021 ◽  
Author(s):  
Yuriy Yu. Rusakov ◽  
Irina L Rusakova
Keyword(s):  
Efficient Method ◽  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Basis Sets ◽  
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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