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• W2024458001 abstract "Medium size Gaussian basis sets for inert-gas atoms (from neon to xenon) have been constructed using the energy optimization method which maintains reliable description of the long-range valence atomic region. These basis sets have been tested in SCF calculations on homonuclear inert-gas dimers. For Ne2, Ar2, and Kr2, the present results have been analyzed carefully and compared with those obtained using extended basis sets (for Kr2 extended benchmark calculations are also reported). Our interation energies agree well with accurate values and are compared with experimental data. For Ne2 and Ar2, detailed studies of basis set superposition error also are presented." @default.
• W2024458001 created "2016-06-24" @default.
• W2024458001 creator A5012698513 @default.
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• W2024458001 date "1987-03-01" @default.
• W2024458001 modified "2023-10-18" @default.
• W2024458001 title "Reliable Gaussian basis sets for closed-shell atoms" @default.
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• W2024458001 doi "https://doi.org/10.1002/jcc.540080204" @default.
• W2024458001 hasPublicationYear "1987" @default.
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