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

Lan Cheng

doi:10.1063/1.5113796

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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SCALAR RELATIVISTIC EQUATION-OF-MOTION COUPLED CLUSTER CALCULATIONS OF CORE-IONIZED/EXCITED STATES

Proceedings of the 72nd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2017.wi06 ◽

2017 ◽

Author(s):

Lan Cheng

Keyword(s):

Excited States ◽

Relativistic Equation ◽

Equation Of Motion ◽

Coupled Cluster ◽

Cluster Calculations ◽

Relativistic Equation Of Motion ◽

Coupled Cluster Calculations

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Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals

The Journal of Chemical Physics ◽

10.1063/1.5081715 ◽

2019 ◽

Vol 150 (7) ◽

pp. 074102 ◽

Cited By ~ 10

Author(s):

Ayush Asthana ◽

Junzi Liu ◽

Lan Cheng

Keyword(s):

Mean Field ◽

Equation Of Motion ◽

Coupled Cluster ◽

Spin Orbit ◽

Two Component

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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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Treating spin-orbit coupling at different levels in equation-of-motion coupled-cluster calculations

Molecular Physics ◽

10.1080/00268976.2020.1785029 ◽

2020 ◽

Vol 118 (19-20) ◽

pp. e1785029

Author(s):

Minggang Guo ◽

Zhifan Wang ◽

Fan Wang

Keyword(s):

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Cluster Calculations ◽

Different Levels ◽

Coupled Cluster Calculations

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Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations

Physical Review A ◽

10.1103/physreva.72.052506 ◽

2005 ◽

Vol 72 (5) ◽

Cited By ~ 27

Author(s):

Timo Fleig

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Spin Orbit ◽

Group 13 ◽

Cluster Calculations ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Coupled Cluster Calculations

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Two-component coupled-cluster calculations for the hydride of element 111: on the performance of relativistic effective core potentials

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00955-6 ◽

2000 ◽

Vol 328 (4-6) ◽

pp. 453-458 ◽

Cited By ~ 11

Author(s):

Young-Kyu Han ◽

Kimihiko Hirao

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Two Component ◽

Effective Core Potentials ◽

Coupled Cluster Calculations

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Relativistic Equation-of-Motion Coupled-Cluster Theory (EOM-CC)

Handbook of Relativistic Quantum Chemistry ◽

10.1007/978-3-642-40766-6_33 ◽

2016 ◽

pp. 797-823

Author(s):

Fan Wang

Keyword(s):

Relativistic Equation ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Relativistic Equation Of Motion

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Relativistic Equation-of-Motion Coupled-Cluster Theory (EOM-CC)

Handbook of Relativistic Quantum Chemistry ◽

10.1007/978-3-642-41611-8_33-1 ◽

2015 ◽

pp. 1-27

Author(s):

Fan Wang

Keyword(s):

Relativistic Equation ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Relativistic Equation Of Motion

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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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Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential

The Journal of Chemical Physics ◽

10.1063/1.4960954 ◽

2016 ◽

Vol 145 (7) ◽

pp. 074110 ◽

Cited By ~ 13

Author(s):

Himadri Pathak ◽

Sudip Sasmal ◽

Malaya K. Nayak ◽

Nayana Vaval ◽

Sourav Pal

Keyword(s):

Ionization Potential ◽

Relativistic Equation ◽

Open Shell ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Relativistic Equation Of Motion

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