Pair Natural Orbital Equation-of-Motion Coupled-Cluster Method for Core Implementation, and Benchmark

被引：5

作者：

Pant, Rakesh ^{[1
]}

Ranga, Santosh ^{[1
]}

Bachhar, Arnab ^{[1
]}

Dutta, Achintya Kumar ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Mumbai 400076, India

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2022年 / 18卷 / 08期

关键词：

EXCITATION ENERGIES; DOUBLET RADICALS; EXCITED-STATES; PERFORMANCE; PROPAGATOR; MOLECULES; ACCURACY; SHELL;

D O I：

10.1021/acs.jctc.2c00165

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present the theory and implementation of a lower scaling core-valence separated equation-of-motion coupled cluster approach based on domain-based local pair natural orbitals for core binding energies. The accuracy of the new method has been compared with that of the standard equation-of-motion coupled-cluster method and experimentally measured results. The use of pair natural orbitals significantly reduces the computation cost and can be applied to large molecules.

引用

页码：4660 / 4673

页数：14

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