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

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Mendeleev Communications, 2021, Volume 31, Issue 3, Pages 302–305
DOI: https://doi.org/10.1016/j.mencom.2021.04.008 (Mi mendc912)

This article is cited in 5 scientific papers (total 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

Full-text PDF (865 kB) Citations (5)

DOI: https://doi.org/10.1016/j.mencom.2021.04.008

Graphic abstract: Introducing LibXC into GAMESS (US)

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.

Document Type: Article

Language: English

Citation: I. S. Gerasimov, F. Zahariev, S. S. Leang, A. Tesliuk, M. S. Gordon, M. G. Medvedev, “Introducing LibXC into GAMESS (US)”, Mendeleev Commun., 31:3 (2021), 302–305

Linking options:

https://www.mathnet.ru/eng/mendc912

https://www.mathnet.ru/eng/mendc/v31/i3/p302

This publication is cited in the following 5 articles:

A. V. Leonov, D. U. Zaripov, R. Yu. Dokin, T. V. Losev, I. S. Gerasimov, M. G. Medvedev, “The Source of Some Empirical Density Functionals van der Waals Forces”, J. Phys. Chem. A, 2025
M. P. Egorov, V. P. Ananikov, E. G. Baskir, S. E. Boganov, V. I. Bogdan, A. N. Vereshchagin, V. A. Vil', I. L. Dalinger, A. D. Dilman, O. L. Eliseev, S. G. Zlotin, E. A. Knyazeva, V. M. Kogan, L. O. Kononov, M. M. Krayushkin, V. B. Krylov, L. M. Kustov, V. V. Levin, B. V. Lichitsky, M. G. Medvedev, N. E. Nifantiev, O. A. Rakitin, A. M. Sakharov, I. V. Svitanko, G. A. Smirnov, A. Yu. Stakheev, M. A. Syroeshkin, A. O. Terent'ev, Yu. V. Tomilov, E. V. Tretyakov, I. V. Trushkov, L. L. Fershtat, V. A. Chaliy, V. Z. Shirinian, “Current trends in organic chemistry: contribution of the N. D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences”, Russ Chem Bull, 73:9 (2024), 2423
Vladimir Mironov, Konstantin Komarov, Jingbai Li, Igor Gerasimov, Hiroya Nakata, Mohsen Mazaherifar, Kazuya Ishimura, Woojin Park, Alireza Lashkaripour, Minseok Oh, Miquel Huix-Rotllant, Seunghoon Lee, Cheol Ho Choi, “OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem”, J. Chem. Theory Comput., 20:21 (2024), 9464
Leonardo Barneschi, Danil Kaliakin, Miquel Huix-Rotllant, Nicolas Ferré, Michael Filatov(Gulak), Massimo Olivucci, “Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods”, J. Chem. Theory Comput., 19:22 (2023), 8189
A. Yu. Tolbin, “An efficient method of searching for correlations between unlimited datasets to provide forecasting models”, Mendeleev Commun., 33:3 (2023), 419–421

Citing articles in Google Scholar: Russian citations, English citations
Related articles in Google Scholar: Russian articles, English articles

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