Polarization Consistent Basis Sets. 4: The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

Frank Jensen

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Polarization Consistent Basis Sets. 4: The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

机译：偏振一致基集。 4：元素He，Li，Be，B，Ne，Na，Mg，Al和Ar

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Polarization consistent basis sets, optimized for density functional calculations, are proposed for the elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar. The basis sets for He, B, Ne, Al, and Ar are assigned based on the previously proposed basis sets for H, C-F, and Si-Ar. The basis sets for Li, Be, Na, and Mg are defined based on energetic analysis along the lines used in previous work and the performance for molecular systems. The performance for atomization energies is comparable to those for systems composed of the elements H, C-F, and Si-Ar.

机译：针对元素He，Li，Be，B，Ne，Na，Mg，Al和Ar提出了针对密度泛函计算优化的偏振一致性基础集。 He，B，Ne，Al和Ar的基础集是根据先前提出的H，C-F和Si-Ar的基础集分配的。 Li，Be，Na和Mg的基集是根据前次研究中使用的方法以及分子系统的性能进行的高能分析定义的。雾化能量的性能与由元素H，C-F和Si-Ar组成的系统的性能相当。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第44期|共7页
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4. Polarization Consistent Basis Sets. 4: The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar [J] . Frank Jensen The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第44期

机译：偏振一致基集。 4：元素He，Li，Be，B，Ne，Na，Mg，Al和Ar
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Polarization Consistent Basis Sets. 4: The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

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