Separable pseudopotentials: Effective core potential and the embedding potential
Separable pseudopotentials: Effective core potential and the embedding potential
复制标题
可分离赝势：有效核心势和嵌入势
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
I. M. Antonova
中科院分区：
文献类型：
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作者：
I. Abarenkov;I. M. Antonova
本文考虑了可分离电位。主要关注的是嵌入可分离电位。针对共价键体系中最困难的嵌入情况，提出了精确嵌入势（Hartree-Fock近似）的生成方法。引入了精确包埋电位的近似，使人们能够将获得的包埋电位合并到现有的分子计算包中。对（CH3）2O分子的实验计算进行了讨论。©2004 Wiley期刊公司量子化学学报，2004
In the present paper the separable potentials are considered. The main attention is paid to the embedding separable potential. The method of generating the exact (in the Hartree–Fock approximation) embedding potential is proposed for covalently bonded systems, the most difficult case for embedding. Approximations to the exact embedding potential are introduced that enable one to incorporate the obtained embedding potential into existing molecule calculations packets. The test calculations on (CH3)2O molecule are performed and discussed. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004