Contracted polarization functions for the atoms Ca, Ga–Kr, Sr, and In–Xe
Contracted polarization functions for the atoms Ca, Ga–Kr, Sr, and In–Xe
复制标题
Ca、Ga-Kr、Sr 和 In-Xe 原子的收缩极化函数
DOI：
10.1007/s002140100278
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发表时间：
2001
影响因子：
1.7
通讯作者：
T. Koga
中科院分区：
文献类型：
--
作者：
M. Sekiya;T. Noro;Y. Osanai;T. Koga
摘要。提出了Ga-Kr和In-Xe原子极化函数的压缩高斯型函数集。我们还报道了Ca和sr的极化函数。由于其紧凑性和计算效率，采用了分段收缩方案。对收缩系数和轨道指数进行了充分优化，以尽量减少与精确原子自然轨道的偏差。目前的极化函数所能产生的原子相关能，超过相同尺寸的精确自然轨道所能预测的99%。
Abstract. Contracted Gaussian-type function sets are proposed for polarization functions of the atoms Ga–Kr and In–Xe. We also report polarization functions for Ca and Sr. A segmented contraction scheme is used for its compactness and computational efficiency. The contraction coefficients and orbital exponents are fully optimized to minimize the deviation from accurate atomic natural orbitals. The present polarization functions yield more than 99% of atomic correlation energies predicted by accurate natural orbitals of the same size.