Introducing LibXC into GAMESS (US) | Sciact - научная деятельность

Introducing LibXC into GAMESS (US) Научная публикация

Журнал

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Вых. Данные

Год: 2021, Том: 31, Номер: 3, Страницы: 302-305 Страниц : 4 DOI: 10.1016/j.mencom.2021.04.008

Авторы

Gerasimov Igor S. ^1,2,3 , Zahariev Federico ⁴ , Leang Sarom S. ⁵ , Tesliuk Anton ⁶ , Gordon Mark S. ⁴ , Medvedev Michael G. ^1,2

Организации

1	A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991 Moscow, Russian Federation
2	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
3	National University of Science and Technology ‘MISIS’, 119490 Moscow, Russian Federation
4	Department of Chemistry and Ames Laboratory-DOE, Iowa State University, Ames, Iowa 50011, USA.
5	EP Analytics, 12121 Scripps Summit Dr. Ste. 130, San Diego, California 92131, USA
6	National Research Center “Kurchatov Institute”,123182 Moscow,Russian Federation

The interface between LibXC and GAMESS (US), which enables the latter to perform calculations with >200 popular density functional approximations, including recently proposed r2SCAN, M06-SX and CAM-QTP00, is presented. The LibXC-GAMESS interface allows users to specify custom functionals as linear combinations of the present ones, exact exchange (producing hybrids) and MP2-correlation (producing double-hybrids).

Gerasimov I.S. , Zahariev F. , Leang S.S. , Tesliuk A. , Gordon M.S. , Medvedev M.G.
Introducing LibXC into GAMESS (US)
Mendeleev Communications. 2021. V.31. N3. P.302-305. DOI: 10.1016/j.mencom.2021.04.008 OpenAlex

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