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Introducing LibXC into GAMESS (US)
Authors:Igor S Gerasimov  Federico Zahariev  Sarom S Leang  Anton Tesliuk  Mark S Gordon  Michael G Medvedev
Institution:1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation;2. A. N. Nesmeyanov Institute of Organoelement Compounds, 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
Abstract:
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  • Keywords:density functional theory  exchange–correlation functionals  quantum chemistry  GAMESS  LibXC  DFT
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