I. S. Gerasimov, F. Zahariev, S. S. Leang, A. Tesliuk, M. S. Gordon, M. G. Medvedev, “Introducing LibXC into GAMESS (US)”, Mendeleev Commun., 2021, Volume 31, Issue 3,Pages <nobr>302

This article is cited in 5 papers

Communications

Introducing LibXC into GAMESS (US)

I. S. Gerasimov^abc, F. Zahariev^d, S. S. Leang^e, A. Tesliuk^f, M. S. Gordon^d, M. G. Medvedev^ab

^a N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russian Federation
^c National University of Science and Technology 'MISIS', Moscow, Russian Federation
^d Department of Chemistry, Iowa State University, Ames, IA, USA
^e EP Analytics, San Diego, California, USA
^f National Research Centre 'Kurchatov Institute', Moscow, Russian Federation

Abstract: 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).

Keywords: density functional theory, exchange–correlation functionals, quantum chemistry, GAMESS, LibXC, DFT.

Language: English

DOI: 10.1016/j.mencom.2021.04.008