Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods

The Journal of Chemical Physics ◽

10.1063/1.4928054 ◽

2015 ◽

Vol 143 (6) ◽

pp. 064301 ◽

Author(s):

Lan Cheng

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Methods ◽

Quadrupole Coupling ◽

Coupling Parameters ◽

Nuclear Quadrupole ◽

Cluster Methods

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Externally corrected singles and doubles coupled cluster methods for open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.474355 ◽

1997 ◽

Vol 107 (1) ◽

pp. 90-98 ◽

Author(s):

Xiangzhu Li ◽

G. Peris ◽

J. Planelles ◽

F. Rajadall ◽

J. Paldus

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00192 ◽

2020 ◽

Vol 16 (5) ◽

pp. 3135-3151 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Coupled Cluster Methods ◽

Cluster Methods

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Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients

The Journal of Chemical Physics ◽

10.1063/1.464480 ◽

1993 ◽

Vol 98 (11) ◽

pp. 8718-8733 ◽

Cited By ~ 1370

Author(s):

John D. Watts ◽

Jürgen Gauss ◽

Rodney J. Bartlett

Keyword(s):

Coupled Cluster ◽

Hartree Fock ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Analytical Gradients ◽

Reference Functions

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Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems: A Benchmark Study†

The Journal of Physical Chemistry A ◽

10.1021/jp072535l ◽

2007 ◽

Vol 111 (44) ◽

pp. 11359-11382 ◽

Author(s):

Marta Włoch ◽

Jeffrey R. Gour ◽

Piotr Piecuch

Keyword(s):

Coupled Cluster ◽

Benchmark Study ◽

Coupled Cluster Methods ◽

Cluster Methods

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Hybrid Coupled Cluster Methods Based on the Split Virtual Orbitals: Barrier Heights of Reactions and Spectroscopic Constants of Open-Shell Diatomic Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp309218q ◽

2013 ◽

Vol 117 (3) ◽

pp. 626-632 ◽

Author(s):

Zhuangfei Kou ◽

Jun Shen ◽

Enhua Xu ◽

Shuhua Li

Keyword(s):

Diatomic Molecules ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Barrier Heights ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Virtual Orbitals

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Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules

The Journal of Chemical Physics ◽

10.1063/1.1924596 ◽

2005 ◽

Vol 122 (21) ◽

pp. 214107 ◽

Author(s):

Marta Włoch ◽

Jeffrey R. Gour ◽

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Electronic States ◽

Coupled Cluster ◽

Excited Electronic States ◽

Coupled Cluster Methods ◽

Cluster Methods

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Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

Annual Review of Physical Chemistry ◽

10.1146/annurev.physchem.59.032607.093602 ◽

2008 ◽

Vol 59 (1) ◽

pp. 433-462 ◽

Author(s):

Anna I. Krylov

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Excited Species ◽

Electronically Excited ◽

Cluster Methods

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Externally corrected singles and doubles coupled cluster methods for open-shell systems. II. Applications to the low lying doublet states of OH, NH2, CH3 and CN radicals

Molecular Physics ◽

10.1080/002689798168529 ◽

1998 ◽

Vol 94 (1) ◽

pp. 235-248 ◽

Author(s):

G. PERIS ◽

F. RAJADELL ◽

X. LI ◽

J. PLANELLES ◽

J. PALDUS

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

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Comparative studies using coupled-cluster and unitary coupled-cluster methods: nuclear quadrupole moment, hyperfine constants and transition properties of27Al

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/38/23/002 ◽

2005 ◽

Vol 38 (23) ◽

pp. 4185-4194 ◽

Author(s):

Chiranjib Sur ◽

Rajat K Chaudhuri ◽

B P Das ◽

D Mukherjee

Keyword(s):

Quadrupole Moment ◽

Comparative Studies ◽

Coupled Cluster ◽

Hyperfine Constants ◽

Coupled Cluster Methods ◽

Nuclear Quadrupole Moment ◽

Nuclear Quadrupole ◽

Cluster Methods

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Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

International Journal of Quantum Chemistry ◽

10.1002/qua.22367 ◽

2009 ◽

Vol 109 (14) ◽

pp. 3268-3304 ◽

Author(s):

Piotr Piecuch ◽

Jeffrey R. Gour ◽

Marta Włoch

Keyword(s):

Excited States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Key Concepts ◽

Cluster Methods

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