On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations

Detlev Figgen; Anja Wedig; Hermann Stoll; Michael Dolg; Ephraim Eliav; Uzi Kaldor

doi:10.1063/1.2823053

On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.2823053 ◽

2008 ◽

Vol 128 (2) ◽

pp. 024106 ◽

Cited By ~ 11

Author(s):

Detlev Figgen ◽

Anja Wedig ◽

Hermann Stoll ◽

Michael Dolg ◽

Ephraim Eliav ◽

...

Keyword(s):

Fock Space ◽

Coupled Cluster ◽

Cluster Calculations ◽

Two Component ◽

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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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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Fock-space relativistic coupled-cluster calculations of two-valence atoms

Physical Review A ◽

10.1103/physreva.83.012501 ◽

2011 ◽

Vol 83 (1) ◽

Cited By ~ 16

Author(s):

B. K. Mani ◽

D. Angom

Keyword(s):

Fock Space ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Coupled cluster calculations in the (0,2) and (2,0) sectors of the Fock space for the lowest electronic states of the O2molecule

Molecular Physics ◽

10.1080/00268976.2013.847215 ◽

2013 ◽

Vol 112 (5-6) ◽

pp. 609-615 ◽

Cited By ~ 3

Author(s):

Marta Olszówka ◽

Monika Musiał

Keyword(s):

Fock Space ◽

Electronic States ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Fock-space multireference coupled-cluster calculations of the hyperfine structure of isoelectronic33S−and35,37Cl

Physical Review A ◽

10.1103/physreva.84.042512 ◽

2011 ◽

Vol 84 (4) ◽

Cited By ~ 6

Author(s):

Madhulita Das ◽

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay ◽

Uttam Sinha Mahapatra

Keyword(s):

Hyperfine Structure ◽

Fock Space ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Fock space multireference coupled cluster calculations based on an underlying bivariational self-consistent field on Auger and shape resonances

The Journal of Chemical Physics ◽

10.1063/1.1630025 ◽

2004 ◽

Vol 120 (1) ◽

pp. 67-72 ◽

Cited By ~ 20

Author(s):

Y. Sajeev ◽

Manoj K. Mishra ◽

Nayana Vaval ◽

Sourav Pal

Keyword(s):

Fock Space ◽

Coupled Cluster ◽

Consistent Field ◽

Cluster Calculations ◽

Self Consistent ◽

Self Consistent Field ◽

Coupled Cluster Calculations ◽

Shape Resonances

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Fock-space multireference coupled cluster calculations of Auger energies of noble gas elements using relativistic spinors

The Journal of Chemical Physics ◽

10.1063/1.5094829 ◽

2019 ◽

Vol 151 (7) ◽

pp. 074114

Author(s):

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay

Keyword(s):

Fock Space ◽

Noble Gas ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Cited By ~ 2

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning

The Journal of Chemical Physics ◽

10.1063/5.0037090 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044110

Author(s):

Valay Agarawal ◽

Samrendra Roy ◽

Anish Chakraborty ◽

Rahul Maitra

Keyword(s):

Nonlinear Dynamics ◽

Machine Learning ◽

Supervised Machine Learning ◽

Coupled Cluster ◽

Cluster Calculations ◽

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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