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Computation of large systems with an economic basis set: systems in excited states

✍ Scribed by Q. S. Li; R. Q. Zhang

Book ID
105886179
Publisher
Springer
Year
2007
Tongue
English
Weight
290 KB
Volume
119
Category
Article
ISSN
1432-2234

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Computation of large systems with an eco
Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory
✍ W. J. Fan; R. Q. Zhang; Shubin Liu πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 192 KB πŸ‘ 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