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Computation of large systems with an economic basis set: Ab initio calculations of silicon oxide clusters

✍ Scribed by Zhang, R. Q.; Chu, T. S.; Lee, S. T.

Book ID
121188037
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
485 KB
Volume
114
Category
Article
ISSN
0021-9606

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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