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

Qianli Ma; Hans-Joachim Werner

doi:10.1021/acs.jctc.0c00192

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 ◽

Cited By ~ 3

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Open Shell ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Coupled Cluster Methods ◽

Cluster Methods

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Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01129 ◽

2021 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Open Shell ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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Spin–orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

Chemical Physics ◽

10.1016/j.chemphys.2011.05.002 ◽

2012 ◽

Vol 395 ◽

pp. 115-121 ◽

Cited By ~ 24

Author(s):

Inkoo Kim ◽

Young Choon Park ◽

Hyungjun Kim ◽

Yoon Sup Lee

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Methods ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

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 ◽

Cited By ~ 74

Author(s):

Xiangzhu Li ◽

G. Peris ◽

J. Planelles ◽

F. Rajadall ◽

J. Paldus

Keyword(s):

Open Shell ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00799 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4871-4896 ◽

Cited By ~ 48

Author(s):

Qianli Ma ◽

Max Schwilk ◽

Christoph Köppl ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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Explicitly correlated local coupled-cluster methods using pair natural orbitals

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1371 ◽

2018 ◽

Vol 8 (6) ◽

pp. e1371 ◽

Cited By ~ 58

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Coupled Cluster ◽

Natural Orbitals ◽

Coupled Cluster Methods ◽

Explicitly Correlated ◽

Cluster Methods

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Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01141 ◽

2017 ◽

Vol 14 (1) ◽

pp. 198-215 ◽

Cited By ~ 43

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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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):

Open Shell ◽

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 ◽

Cited By ~ 148

Author(s):

Marta Włoch ◽

Jeffrey R. Gour ◽

Piotr Piecuch

Keyword(s):

Open Shell ◽

Coupled Cluster ◽

Benchmark Study ◽

Coupled Cluster Methods ◽

Cluster Methods

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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 ◽

Cited By ~ 1

Author(s):

Lan Cheng

Keyword(s):

Open Shell ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Quadrupole Coupling ◽

Coupling Parameters ◽

Nuclear Quadrupole ◽

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 ◽

Cited By ~ 2

Author(s):

Zhuangfei Kou ◽

Jun Shen ◽

Enhua Xu ◽

Shuhua Li

Keyword(s):

Diatomic Molecules ◽

Open Shell ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Barrier Heights ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Virtual Orbitals

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