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

页码：535 / 538

页数：4

共 39 条

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

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