An unusual way of augmenting one-electron basis sets: New aug-pecS-<i>n</i> (<i>n</i> = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions

Abstract

In this paper, the augmentation of the NMR chemical shift-oriented pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms with diffuse functions was proposed. New aug-pecS-n basis sets were shown to significantly improve the accuracy of the calculated solvent corrections to 1H, 13C, 15N, and 17O NMR shielding constants and these shielding constants of anion systems. The augmentation of the pecS-n (n = 1, 2) basis sets was carried out with the property-energy consistent method using the isotropic dipole polarizability as the target property, which is cardinally different from the usual approach based on the anion energy minimization.