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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The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt

The Journal of Chemical Physics ◽

10.1063/1.1378323 ◽

2001 ◽

Vol 115 (2) ◽

pp. 643-651 ◽

Author(s):

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Electronic States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Excited Electronic States ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

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New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states

The Journal of Chemical Physics ◽

10.1063/1.1632474 ◽

2004 ◽

Vol 120 (4) ◽

pp. 1715-1738 ◽

Author(s):

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Electronic States ◽

High Accuracy ◽

Coupled Cluster ◽

Excited Electronic States ◽

Coupled Cluster Methods ◽

Cluster Methods

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NONITERATIVE COUPLED-CLUSTER METHODS FOR EXCITED ELECTRONIC STATES

Recent Advances in the Theory of Chemical and Physical Systems - Progress in Theoretical Chemistry and Physics ◽

10.1007/1-4020-4528-x_3 ◽

2006 ◽

pp. 45-106 ◽

Author(s):

PIOTR PIECUCH ◽

MARTA LOCH ◽

MARICRIS LODRIGUITO ◽

JEFFREY R. GOUR

Keyword(s):

Electronic States ◽

Coupled Cluster ◽

Excited Electronic States ◽

Coupled Cluster Methods ◽

Cluster Methods

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The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach

The Journal of Chemical Physics ◽

10.1063/1.1318757 ◽

2000 ◽

Vol 113 (19) ◽

pp. 8490-8502 ◽

Author(s):

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Electronic States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Excited Electronic States ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

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Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods

Chemical Physics Letters ◽

10.1016/0009-2614(96)00708-7 ◽

1996 ◽

Vol 258 (5-6) ◽

pp. 581-588 ◽

Author(s):

John D. Watts ◽

Rodney J. Bartlett

Keyword(s):

Electronic States ◽

Coupled Cluster ◽

Excited Electronic States ◽

Coupled Cluster Methods ◽

Triple Excitation ◽

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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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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