A SET OF F-POLARIZATION FUNCTIONS FOR PSEUDO-POTENTIAL BASIS-SETS OF THE TRANSITION-METALS SC-CU, Y-AG AND LA-AU
A SET OF F-POLARIZATION FUNCTIONS FOR PSEUDO-POTENTIAL BASIS-SETS OF THE TRANSITION-METALS SC-CU, Y-AG AND LA-AU
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DOI：
10.1016/0009-2614(93)80086-5
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发表时间：
1993-06-04
影响因子：
2.8
通讯作者：
FRENKING, G
中科院分区：
文献类型：
--
作者：
EHLERS, AW;BOHME, M;FRENKING, G
在CISD理论水平上，对过渡金属Sc-Cu，Y-Ag，La-Au在能量最低的s1 d（n）电子态下的Hay和Wadt赝势，优化了一组七分量f-型极化函数.
A set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals Sc-Cu, Y-Ag, La-Au in the energetically lowest-lying s1d(n) electronic state.