Polarization consistent basis sets. 4: The elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

被引:98
作者
Jensen, Frank [1 ]
机构
[1] Univ So Denmark, Dept Chem & Phys, DK-5230 Odense, Denmark
关键词
D O I
10.1021/jp068677h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 At 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.
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收藏
页码:11198 / 11204
页数:7
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