Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules

Yoshinobu Akinaga; Takahito Nakajima

doi:10.1021/acs.jpca.6b10921

Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b10921 ◽

2017 ◽

Vol 121 (4) ◽

pp. 827-835 ◽

Cited By ~ 14

Author(s):

Yoshinobu Akinaga ◽

Takahito Nakajima

Keyword(s):

Relativistic Equation ◽

Equation Of Motion ◽

Ionization Potentials ◽

Coupled Cluster ◽

Excitation Energies ◽

Atoms And Molecules ◽

Coupled Cluster Methods ◽

Two Component ◽

Relativistic Equation Of Motion ◽

Cluster Methods

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A study of non-iterative triples contributions in relativistic equation-of-motion coupled-cluster calculations using an exact two-component Hamiltonian with atomic mean-field spin-orbit integrals: Application to uranyl and other heavy-element compounds

The Journal of Chemical Physics ◽

10.1063/1.5113796 ◽

2019 ◽

Vol 151 (10) ◽

pp. 104103 ◽

Cited By ~ 3

Author(s):

Lan Cheng

Keyword(s):

Heavy Element ◽

Mean Field ◽

Relativistic Equation ◽

Equation Of Motion ◽

Coupled Cluster ◽

Spin Orbit ◽

Cluster Calculations ◽

Two Component ◽

Relativistic Equation Of Motion ◽

Coupled Cluster Calculations

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A relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/48/11/115009 ◽

2015 ◽

Vol 48 (11) ◽

pp. 115009 ◽

Cited By ~ 4

Author(s):

Himadri Pathak ◽

B K Sahoo ◽

Turbasu Sengupta ◽

B P Das ◽

Nayana Vaval ◽

...

Keyword(s):

Relativistic Equation ◽

Equation Of Motion ◽

Double Ionization ◽

Ionization Potentials ◽

Coupled Cluster ◽

Relativistic Equation Of Motion

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Explicitly-correlated double ionization potentials and double electron attachment equation-of-motion coupled cluster methods

Chemical Physics Letters ◽

10.1016/j.cplett.2017.12.040 ◽

2018 ◽

Vol 692 ◽

pp. 191-195 ◽

Cited By ~ 1

Author(s):

Denis Bokhan ◽

Dmitrii N. Trubnikov ◽

Ajith Perera ◽

Rodney J. Bartlett

Keyword(s):

Electron Attachment ◽

Equation Of Motion ◽

Double Ionization ◽

Ionization Potentials ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Double Electron ◽

Explicitly Correlated ◽

Cluster Methods

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Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods

The Journal of Chemical Physics ◽

10.1063/1.5012041 ◽

2018 ◽

Vol 148 (4) ◽

pp. 044108 ◽

Cited By ~ 17

Author(s):

Lan Cheng ◽

Fan Wang ◽

John F. Stanton ◽

Jürgen Gauss

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Methods ◽

Component Theory ◽

Two Component ◽

Cluster Methods ◽

Perturbative Treatment

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Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields

The Journal of Chemical Physics ◽

10.1063/1.4979624 ◽

2017 ◽

Vol 146 (15) ◽

pp. 154105 ◽

Cited By ~ 12

Author(s):

Florian Hampe ◽

Stella Stopkowicz

Keyword(s):

Magnetic Fields ◽

Equation Of Motion ◽

Coupled Cluster ◽

Strong Magnetic Fields ◽

Atoms And Molecules ◽

Coupled Cluster Methods ◽

Cluster Methods

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Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde

Chemical Physics Letters ◽

10.1016/0009-2614(87)80218-x ◽

1987 ◽

Vol 137 (3) ◽

pp. 273-278 ◽

Cited By ~ 165

Author(s):

Sourav Pal ◽

Magnus Rittby ◽

Rodney J. Bartlett ◽

Dhiman Sinha ◽

Debashis Mukherjee

Keyword(s):

Model Space ◽

Ionization Potentials ◽

Coupled Cluster ◽

Space Application ◽

Excitation Energies ◽

Coupled Cluster Methods ◽

Incomplete Model ◽

Cluster Methods

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Relativistic equation-of-motion coupled-cluster method for the double-ionization potentials of closed-shell atoms

Physical Review A ◽

10.1103/physreva.90.010501 ◽

2014 ◽

Vol 90 (1) ◽

Cited By ~ 13

Author(s):

Himadri Pathak ◽

Aryya Ghosh ◽

B. K. Sahoo ◽

B. P. Das ◽

Nayana Vaval ◽

...

Keyword(s):

Relativistic Equation ◽

Closed Shell ◽

Equation Of Motion ◽

Double Ionization ◽

Ionization Potentials ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Relativistic Equation Of Motion

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Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies

Chemical Physics Letters ◽

10.1016/0009-2614(94)01434-w ◽

1995 ◽

Vol 233 (1-2) ◽

pp. 81-87 ◽

Cited By ~ 199

Author(s):

John D. Watts ◽

Rodney J. Bartlett

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Excitation Energies ◽

Coupled Cluster Methods ◽

Triple Excitation ◽

Cluster Methods

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Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au2, TlH and Tl2

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00760-x ◽

1998 ◽

Vol 293 (1-2) ◽

pp. 97-102 ◽

Cited By ~ 75

Author(s):

Hyo-Sug Lee ◽

Young-Kyu Han ◽

Myeong Cheol Kim ◽

Cheolbeom Bae ◽

Yoon Sup Lee

Keyword(s):

Coupled Cluster ◽

Spin Orbit ◽

Coupled Cluster Methods ◽

Two Component ◽

Cluster Methods

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Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions

The Journal of Chemical Physics ◽

10.1063/1.4803883 ◽

2013 ◽

Vol 138 (19) ◽

pp. 194102 ◽

Cited By ~ 51

Author(s):

Jun Shen ◽

Piotr Piecuch

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods

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