Chemically reliable uncontracted Gaussian-type basis sets for atoms H to Lr
Chemically reliable uncontracted Gaussian-type basis sets for atoms H to Lr
复制标题
DOI：
10.1016/s0009-2614(00)00948-9
复制
发表时间：
2000-10-06
影响因子：
2.8
通讯作者：
Shimazaki, T
中科院分区：
文献类型：
--
作者：
Koga, T;Tatewaki, H;Shimazaki, T
对H（原子序数Z = 1）~ Lr（Z = 103）共103个原子建立了高精度的高斯型函数基组。选取七个周期的最后一个原子，参照数值Hartree-Fock总能量，确定了当前集合的大小，使总能量误差小于1毫哈特里。103个原子的平均总能量误差仅为0.79毫哈特里，Zn原子的最大误差为1.47毫哈特里，表明新的集合在周期表中的所有原子中都是平衡的。对GdF分子的基组进行测试。(C)2000 Elsevier Science B.V.
Highly accurate Gaussian-type function basis sets are developed for 103 atoms from H (atomic number Z = 1) to Lr (Z = 103). Choosing the last atoms of the seven periods and referring to the numerical Hartree-Fock total energies, the sizes of the present sets are so determined that the total energy errors are less than 1 millihartree. The average total energy error over the 103 atoms is only 0.79 millihartrees and the maximum error is 1.47 millihartrees for the Zn atom, indicating that the new sets are well-balanced throughout the atoms in the periodic table. The basis sets are tested for the GdF molecule. (C) 2000 Elsevier Science B.V.