T-5 operator in coupled cluster calculations

Musial M.; Bartlett RJ.; Kucharski SA.

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T-5 operator in coupled cluster calculations

机译：T-5算子在耦合聚类计算中

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摘要

The first attempt to include the connected pentuple excitation, T-5, into the coupled cluster method is reported. Construction of the lowest order, i.e. fourth-order T-5 operator requires an inclusion of eight diagrammatic terms into the T-5 equation. The method is applied to several small systems for which a comparison with full configuration interaction results can be made. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 29]

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《Chemical Physics Letters》 |2000年第6期|共7页
作者
Musial M.; Bartlett RJ.; Kucharski SA.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Connected quadruple excitations; Full configuration-interaction; Body perturbation-theory; Energy corrections; Singles; 5th-order; Ccsdt; Model; H2o; N-2;

机译：连通四重激发;全构型相互作用;身体扰动理论;能量校正;单次;5次;Ccsdt;模型;H2o;N-2;

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专利

1. T-5 operator in coupled cluster calculations [J] . Musial M., Bartlett RJ., Kucharski SA. Chemical Physics Letters . 2000,第5a6期

机译：T-5算子在耦合聚类计算中
2. Approximate evaluation of the effect of three-body cluster operators in the valence-universal coupled-cluster excitation energy calculations for Be and Mg [J] . Meissner L, Malinowski P, Gryniakow J Journal of Physics, B. Atomic, Molecular and Optical Physics: An Institute of Physics Journal . 2004,第11期

机译：三体簇算子在Be和Mg价数-通用耦合簇激发能计算中的影响的近似评估
3. T_5 operator in coupled cluster calculations [J] . Musial Monika Chemical Physics Letters . 2000,第5a6期

机译：耦合聚类计算中的T_5运算符
4. Finger-Print Image Super-Resolution via Gradient Operator based Clustered Coupled Sparse Dictionaries [C] . Faezeh Yeganli, Kuldeep Singh 2019 IEEE International Symposium on INnovations in Intelligent SysTems and Applications . 2019

机译：通过基于梯度算子的聚类耦合稀疏字典进行指纹图像超分辨率
5. Effective Beta-Decay Operators with Coupled Cluster Theory [D] . Novario, Samuel John. 2018

机译：耦合聚类理论的有效β衰变算子
6. Ferromagnetically Coupled Copper(II) Clusters Incorporatedin Functionalized Boltorn H30 Hyperbranched Polymer Architecture:ESR Magnetic Susceptibility Measurements and Quantum-Chemical Calculations [O] . SvetlanaV. Yurtaeva, Ildar F. Gilmutdinov, Aleksandr A. Rodionov, 2019

机译：铁磁耦合铜（II）团簇公司功能化Boltorn H30超支化聚合物体系结构的研究：ESR磁化率测量和量子化学计算
7. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. ud [O] . Lutnæs O.B., Teale A.M., Helgaker T., 2009

机译：使用精确的耦合簇计算对旋转张量和磁化强度进行密度函数理论基准测试。 ud

T-5 operator in coupled cluster calculations

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