期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 111, 期 44, 页码 11198-11204出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp068677h
关键词
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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 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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