Relativistic well‐tempered Gaussian basis sets for helium through mercury
Relativistic well‐tempered Gaussian basis sets for helium through mercury
复制标题
氦到汞的相对论调和高斯基组
DOI：
10.1063/1.456797
复制
发表时间：
1989
影响因子：
4.4
通讯作者：
O. Matsuoka
中科院分区：
文献类型：
--
作者：
Satosi Okada;O. Matsuoka
Huzinaga和Klobukowski的非相对论优化的良好回火高斯基组的指数参数已被用于Dirac-Fock-Roothaan计算，而无需重新优化。对于轻原子He（Z=2）-Rh（Z=45），所用的指数参数数目与非相对论基组相同;对于重原子Pd（Z=46）-Hg（Z=80），增加了两个2 p（和三个3d）高斯基函数。采用了动能平衡方案和原子核的均匀带电球模型。计算出的基组的质量接近Dirac-Fock极限。
Exponent parameters of the nonrelativistically optimized well‐tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac–Fock–Roothaan calculations without their reoptimization. For light atoms He (atomic number Z=2)–Rh (Z=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd (Z=46)–Hg(Z=80), two 2p (and three 3d) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac–Fock limit.