On the validity of complete basis set extrapolation formula optimized for the equilibrium distance applied to the potential energy surface for the correlation energy of the helium dimer
On the validity of complete basis set extrapolation formula optimized for the equilibrium distance applied to the potential energy surface for the correlation energy of the helium dimer
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氦二聚体相关能势能面平衡距离优化的完全基组外推公式的有效性
DOI：
10.1002/qua.25552
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发表时间：
2018-06
影响因子：
2.2
通讯作者：
Shizhong Huang
中科院分区：
文献类型：
--
作者：
Xiaowei Sheng;Xian Xu;Shizhong Huang
利用aug - cc - pVXZ类型的各种轨道基集对he2进行了全构型相互作用计算，并将相关能外推到完全基集（CBS）极限。为此目的采用了两点CBS外推公式。结果表明，针对平衡距离优化的偏移量参数(R)外推公式并不统一适用于势能曲线极短区域的He - He距离。当基集基数较大时，势能曲线排斥力区域的偏移量参数R可能与长距离的偏移量参数R有很大的不同。还注意到，这种外推方案的准确性可能不会随着基数数的增加而提高。
Full configuration interaction calculations are performed for He2using various orbital basis sets of the aug‐cc‐pVXZ type, with the correlation energies being extrapolated to the complete basis set (CBS) limit. A two‐point CBS extrapolation formula has been utilized for such a purpose. It is shown that the extrapolation formula with the offset parameterk(R) optimized for the equilibrium distance is not uniformly applicable to HeHe distances in the very short region of the potential energy curve. The offset parameterk(R) in the repulsive region of the potential energy curve can be largely different with the one in the long‐range distances especially in the cases of basis‐sets with large cardinality number. It is also noticed that the accuracy of this extrapolation scheme may not be improved with the increasing of the cardinality number.
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影响因子：
2.8
作者：
F. Pansini;A. C. Neto;A. Varandas
通讯作者：
F. Pansini;A. C. Neto;A. Varandas
影响因子：
5.5
作者：
Mentel, L. M.;Baerends, E. J.
通讯作者：
Baerends, E. J.
DOI：
10.1063/1.4903193
发表时间：
2014-12
期刊：
The Journal of chemical physics
影响因子：
--
作者：
A. Varandas;A. Varandas;F. Pansini
通讯作者：
A. Varandas;A. Varandas;F. Pansini
影响因子：
6.3
作者：
Kobus, Jacek
通讯作者：
Kobus, Jacek
影响因子：
4.4
作者：
Soon Bum Huh;Jae Shin Lee
通讯作者：
Soon Bum Huh;Jae Shin Lee