Segmented contraction scheme for small-core lanthanide pseudopotential basis sets
Segmented contraction scheme for small-core lanthanide pseudopotential basis sets
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DOI：
10.1016/s0166-1280(01)00751-5
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发表时间：
2002-04-05
影响因子：
--
通讯作者：
Dolg, M
中科院分区：
文献类型：
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作者：
Cao, XY;Dolg, M
采用分段收缩方法，导出了Stuttgart-Bonn簇相对论能量一致的小核镧系赝势的Gaussian（14 s13 p10 d8 f6 g）/[10 s8 p5 d4 f3 g]价基组.本基组仅略大于先前发表的（14 s13 p10 d8 f6 g）/[6s 6p 5d 4f 3g]原子自然轨道基组，其使用广义压缩方案，并在原子和分子计算中达到类似的精度。为了校准的目的，多组态自洽场和随后的多参考平均耦合对函数计算的第一至第四电离势的所有镧系元素。此外，分子校准研究的结果，使用耦合簇单，双打和微扰三重态的方法，以及梯度校正的密度泛函理论的镧和镥的一氧化物，一氟化物的报道。(C)2002 Elsevier Science B. V.保留所有权利。
Gaussian (14s13p10d8f6g)/[10s8p5d4f3g] valence basis sets using a segmented contraction scheme have been derived for relativistic energy-consistent small-core lanthanide pseudopotentials of the Stuttgart-Bonn variety. The present basis sets are only slightly larger than previously published (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital basis sets, which use a generalized contraction scheme, and achieve a similar accuracy in atomic and molecular calculations. For calibration purposes multi-configuration self-consistent field and subsequent multi-reference averaged coupled-pair functional calculations are presented for the first to fourth ionization potentials of all lanthanide elements. In addition, results of molecular calibration studies using the coupled-cluster singles, doubles and perturbative triples approach as well as gradient-corrected density functional theory are reported for the monohydrides, monoxides and monofluorides of lanthanum and lutetium. (C) 2002 Elsevier Science B.V. All rights reserved.