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

Himadri Pathak; Sudip Sasmal; Malaya K. Nayak; Nayana Vaval; Sourav Pal

doi:10.1063/1.4960954

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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New algorithmic development for relativistic equation-of-motion coupled-cluster method

10.1021/scimeetings.0c07442 ◽

2020 ◽

Author(s):

Chaoqun Zhang ◽

Lan Cheng ◽

Ayush Asthana ◽

Junzi Liu

Keyword(s):

Relativistic Equation ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Relativistic Equation Of Motion

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Implementation and application of the relativistic equation-of-motion coupled-cluster method for the excited states of closed-shell atomic systems

Physical Review A ◽

10.1103/physreva.89.062509 ◽

2014 ◽

Vol 89 (6) ◽

Cited By ~ 11

Author(s):

D. K. Nandy ◽

Yashpal Singh ◽

B. K. Sahoo

Keyword(s):

Excited States ◽

Relativistic Equation ◽

Closed Shell ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Atomic Systems ◽

Relativistic Equation Of Motion

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Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules

Physical Review A ◽

10.1103/physreva.90.062501 ◽

2014 ◽

Vol 90 (6) ◽

Cited By ~ 9

Author(s):

Himadri Pathak ◽

Sudip Sasmal ◽

Malaya K. Nayak ◽

Nayana Vaval ◽

Sourav Pal

Keyword(s):

Relativistic Equation ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Relativistic Equation Of Motion

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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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Relativistic equation-of-motion coupled-cluster method: Application to closed-shell atomic systems

Physical Review A ◽

10.1103/physreva.89.042510 ◽

2014 ◽

Vol 89 (4) ◽

Cited By ~ 23

Author(s):

Himadri Pathak ◽

B. K. Sahoo ◽

B. P. Das ◽

Nayana Vaval ◽

Sourav Pal

Keyword(s):

Relativistic Equation ◽

Closed Shell ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Atomic Systems ◽

Relativistic Equation Of Motion

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Relativistic equation-of-motion coupled-cluster method for the electron attachment problem

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.12.015 ◽

2016 ◽

Vol 1076 ◽

pp. 94-100 ◽

Cited By ~ 12

Author(s):

Himadri Pathak ◽

Sudip Sasmal ◽

Malaya K. Nayak ◽

Nayana Vaval ◽

Sourav Pal

Keyword(s):

Electron Attachment ◽

Relativistic Equation ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Relativistic Equation Of Motion

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Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment

The Journal of Chemical Physics ◽

10.1063/1.4964859 ◽

2016 ◽

Vol 145 (15) ◽

pp. 154110 ◽

Cited By ~ 7

Author(s):

Zhanli Cao ◽

Fan Wang ◽

Mingli Yang

Keyword(s):

Ionization Potential ◽

Electron Attachment ◽

Approximate Equation ◽

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Method

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De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method

The Journal of Chemical Physics ◽

10.1063/1.4730296 ◽

2012 ◽

Vol 136 (24) ◽

pp. 244109 ◽

Cited By ~ 14

Author(s):

Tomasz Kuś ◽

Anna I. Krylov

Keyword(s):

Ionization Potential ◽

Equation Of Motion ◽

Double Ionization ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Potential Equation ◽

Perturbative Corrections

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Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method

The Journal of Chemical Physics ◽

10.1063/1.469147 ◽

1995 ◽

Vol 102 (17) ◽

pp. 6735-6756 ◽

Cited By ~ 129

Author(s):

Marcel Nooijen ◽

Rodney J. Bartlett

Keyword(s):

Electron Attachment ◽

Open Shell ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Excitation Spectra ◽

Core Excitation ◽

Shell Electron

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Equation-of-motion coupled-cluster method for ionised states with spin-orbit coupling using open-shell reference wavefunction

Molecular Physics ◽

10.1080/00268976.2018.1439188 ◽

2018 ◽

Vol 116 (7-8) ◽

pp. 935-943 ◽

Cited By ~ 1

Author(s):

Zhifan Wang ◽

Fan Wang

Keyword(s):

Open Shell ◽

Equation Of Motion ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Method

Download Full-text