AB-INITIO ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR ELEMENTS OF GROUPS 13-17
AB-INITIO ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR ELEMENTS OF GROUPS 13-17
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DOI：
10.1080/00268979300103121
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发表时间：
1993-12-20
影响因子：
1.7
通讯作者：
PREUSS, H
中科院分区：
文献类型：
--
作者：
BERGNER, A;DOLG, M;PREUSS, H
本文给出了13-17族原子序数53（I）以下元素的准相对论能量调整从头计算赝势以及相应的能量优化价基组。对原子激发能和电离能的测试计算表明了所导出的赝势和基组的可靠性。
Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13-17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basis sets. Test calculations for atomic excitation and ionization energies show the reliability of the derived pseudopotentials and basis sets.