Accurate small split-valence 3-21SP and
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Alexander V. Mitin; Gerhard Hirsch; Robert J. Buenker
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Article
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1996
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Elsevier Science
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English
β 524 KB
Split-valence Gaussian 3-21SP and 4-22SP basis sets are presented for the ground states of the first-row elements of the Periodic Table . The total energies of the atoms calculated with the new basis sets are significantly lower than those obtained with the well-known 3-21G and 4-31G basis sets. Thi