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 Научная публикация

Журнал

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

Вых. Данные

Год: 2025, Том: 162, Номер: 16, Номер статьи : 164111, Страниц : 13 DOI: 10.1063/5.0265111

Авторы

Rusakov Yuriy Yu. ¹ , Rusakova Irina L. ¹

Организации

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
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