Computation of large systems with an eco
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W. J. Fan; R. Q. Zhang; Shubin Liu
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Article
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2007
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John Wiley and Sons
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English
โ 192 KB
๐ 1 views
## Abstract We show here that an economic basis set can describe nucleic acid base pairs involving the hydrogen bond interactions in density functional calculations. The economic basis set in which the polarization function is added only to oxygen and nitrogen atoms of strong electronegativity can