Application of the Explicitly Correlated Coupled-cluster Models CCSD(F12*) and CC3(F12*) to the Hyperpolarizability of the Ne Atom

被引：0
|
作者：
Hanauer, Matthias [1 ]
Koehn, Andreas [1 ]
机构：
[1] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany
来源：
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010) | 2015年 / 1642卷
关键词：
response theory; coupled-cluster; explicitly correlated; hyperpolarizability; basis set convergence; triple excitations; QUANTUM-CHEMISTRY; BASIS-SETS;
D O I：
10.1063/14906736
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
This work demonstrates the performance of the recently proposed explicitly correlated coupled-cluster method CCSD(F12*) and a new method using explicitly correlated triple excitations, CC3(F12*), in the calculation of the static ESHG hyperpolarizability of the Ne atom.
引用
收藏
页码：535 / 538
页数：4
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