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Computation of large systems with economic basis set: systems involving weak sodium–organic interaction

✍ Scribed by R.Q Zhang; X.G Xie; S.X Liu; C.S Lee; S.T Lee

Book ID: 108312084
Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 164 KB
Volume: 330
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(00)01097-6

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## 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