A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn
A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn
复制标题
新契约高斯型轨道集的系统制备。
DOI：
10.1063/1.438240
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发表时间：
1979
影响因子：
4.4
通讯作者：
S. Huzinaga
中科院分区：
文献类型：
--
作者：
H. Tatewaki;S. Huzinaga
对Tavouktsoglou和Huzinaga提出的确定收缩高斯型轨道基组的方法进行了改进，并将其应用于从Sc到Zn的过渡金属原子。生成两个基组。它们都给出了令人满意的价壳轨道能量，尽管它们都是最小类型的基组。其中一种给出的价壳轨道能与DZ的价壳轨道能非常接近。
The method proposed by Tavouktsoglou and Huzinaga for determining contracted Gaussian type orbital basis sets is improved and is applied to the transition metal atoms from Sc through Zn. Two basis sets are generated. They both give satisfactory valence shell orbital energies, although they are minimal type basis sets. One of the two gives valence shell orbital energies which are quite close to those of DZ.