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

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

Journal

The Journal of Chemical Physics
ISSN: 0021-9606 , E-ISSN: 1089-7690

Output data

Year: 2025, Volume: 162, Number: 16, Article number : 164111, Pages count : 13 DOI: 10.1063/5.0265111

Authors

Rusakov Yuriy Yu. ¹ , Rusakova Irina L. ¹

Affiliations

1	A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences , Favorsky St. 1, 664033 Irkutsk,

Rusakov Y.Y. , Rusakova I.L.
An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions
The Journal of Chemical Physics. 2025. V.162. N16. 164111 :1-13. DOI: 10.1063/5.0265111 WOS Scopus OpenAlex

≡ Web of science:	WOS:001478400600001
≡ Scopus:	2-s2.0-105004057297
≡ OpenAlex:	W4409945518