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

2009 ◽  
Vol 47 (8) ◽  
pp. 674-683 ◽  
Author(s):  
Teobald Kupka
Author(s):  
Yuriy Yu. Rusakov ◽  
Irina L Rusakova

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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