CONTRACTED GAUSSIAN-TYPE BASIS FUNCTIONS REVISITED
CONTRACTED GAUSSIAN-TYPE BASIS FUNCTIONS REVISITED
复制标题
重温收缩高斯型基函数
DOI：
10.1063/1.471599
复制
发表时间：
1996
期刊：
影响因子：
--
通讯作者：
T. Koga
中科院分区：
文献类型：
--
作者：
H. Tatewaki;T. Koga
Huzinaga 及其同事通过对第一行原子 Li 至 Ne 的指数和收缩系数进行广泛优化，改进了收缩高斯型函数（CGTF）集。对于 (33/3)、(43/4)、(53/5)、(64/5)、(64/6) 和 (74/7) 组，总能量的最大改进分别为 1.043、0.096、0.122、0.23、0.24 和 0.36 mhartree。通过当前的优化，维里比得到了显着改善。指数和收缩系数的变化达19%。通过分割 CGTF 的价态部分并添加极化函数，我们在自洽场 (SCF) 和构型相互作用 (CI) 计算中研究了极化函数对 N2 分子性质的影响。参考非常大的基组的结果，我们证实，在SCF和CI计算中，添加到现有CGTF组中的极化函数几乎起到纯极化函数的作用；在...中均未发现基组叠加错误
The contracted Gaussian‐type function (CGTF) sets by Huzinaga and co‐workers are improved by an extensive optimization of exponents and contraction coefficients for the first‐row atoms Li to Ne. The largest improvements in the total energy are 1.043, 0.096, 0.122, 0.23, 0.24, and 0.36 mhartrees, respectively, for the (33/3), (43/4), (53/5), (64/5), (64/6), and (74/7) sets. The virial ratios are considerably improved by the present optimization. The change in exponents and contraction coefficients amounts to 19%. Splitting the valence part of the CGTFs and adding polarization functions, we have examined the effect of the polarization functions on the properties of N2 molecule in self‐consistent‐field (SCF) and configuration interaction (CI) calculations. Referring to the results of a very large basis set, we confirmed that both in the SCF and CI calculations, polarization functions added to the present CGTF sets almost work as pure polarization functions; no basis set superposition error was found both in ...