ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR THE RARE-EARTH ELEMENTS
ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR THE RARE-EARTH ELEMENTS
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DOI：
10.1007/bf00528565
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发表时间：
1989-02-01
期刊：
影响因子：
--
通讯作者：
PREUSS, H
中科院分区：
文献类型：
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作者：
DOLG, M;STOLL, H;PREUSS, H
本文给出了用于稀土元素La ~ Lu固定f-子构型分子计算的非相对论和准相对论能量调整赝势和优化的（7s 6p 5d）/[5s 4p 3d]-GTO价基组。原子的激发和电离能从数值HF，以及SCF赝势计算使用派生的基组，相差小于0.1 eV的数值HF全电子的结果。从CI（SD），CEPA-1，以及使用准相对论赝势密度泛函计算得到的相应值，与实验数据是合理的协议。
Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixedf-subconfigurations of the rare earth elements, La through Lu, have been generated. Atomic excitation and ionization energies from numerical HF, as well as SCF pseudopotential calculations using the derived basis sets, differ by less than 0.1 eV from numerical HF all-electron results. Corresponding values obtained from CI(SD), CEPA-1, as well as density functional calculations using the quasirelativistic pseudopotentials, are in reasonable agreement with experimental data.