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Convergence of the Coupled-Cluster Singles, Doubles and Triples Method

机译：耦合簇单，双，三次方法的收敛性

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摘要

The convergence of coupled-cluster equations for several cases, CCD, CCSD, CCSDT-n and the full CCSDT is investigated. Comparisons are made between the reduced linear equation (RLE) method for accelerating convergence and simple geometric extrapolation techniques, and between energy and wavefunction convergence criteria. Keywords: Quantum theory, Reprints. (mjm)

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作者
Trucks, G. W.; Noga, J.; Bartlett, R. J.;
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年度 1988
页码 p.1-8
总页数 8
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Convergence; Quantum theory; Extrapolation; Geometry; Linear algebraic equations; Reduction; Reprints; Wave functions;

机译：收敛;量子理论;外推;几何;线性代数方程;约简;重印;波函数;

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专利

1. Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies [J] . Karol Kowalski, Piotr Piecuch The Journal of Chemical Physics . 2002,第17期

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2. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states [J] . Karol Kowalski, Piotr Piecuch The Journal of Chemical Physics . 2004,第4期

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4. Partial Triples Excitation to the Fock Space Multi-reference Singles and Doubles: Dipole Moment of Doublet Radicals [C] . Lalitha Ravichandran, Nayana Vaval, Sourav Pal International Conference of Computational Methods in Sciences and Engineering . 2015

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5. Oligonucleotide-directed cleavage of single- and double-stranded DNA by double and triple helix formation. [D] . Griffin, Linda Chu-Li. 1990

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7. Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P₂H‾ : restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P₂H and P₂H‾ [O] . Mok, DKW, Lee, EPF, Chau, FT, 2011

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8. Coupled-Cluster Singles, Doubles, and Triples Calculations with Hartree-Fock andBrueckner Orbital Reference Determinants: A comparative Study [R] . Watts, J. D., Bartlett, R. J. 1994

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Convergence of the Coupled-Cluster Singles, Doubles and Triples Method

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