Multiconfiguration Dirac−Hartree−Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin−Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+and U5+ †

Anna Weigand; Xiaoyan Cao; Valérie Vallet; Jean-Pierre Flament; Michael Dolg

doi:10.1021/jp902693b

Multiconfiguration Dirac−Hartree−Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin−Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+and U5+ †

The Journal of Physical Chemistry A ◽

10.1021/jp902693b ◽

2009 ◽

Vol 113 (43) ◽

pp. 11509-11516 ◽

Cited By ~ 17

Author(s):

Anna Weigand ◽

Xiaoyan Cao ◽

Valérie Vallet ◽

Jean-Pierre Flament ◽

Michael Dolg

Keyword(s):

Configuration Interaction ◽

Fock Space ◽

Coupled Cluster ◽

Spin Orbit ◽

Hartree Fock

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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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Coupled-cluster method in Fock space. II. Brueckner-Hartree-Fock method

Physical Review A ◽

10.1103/physreva.32.743 ◽

1985 ◽

Vol 32 (2) ◽

pp. 743-747 ◽

Cited By ~ 61

Author(s):

Leszek Z. Stolarczyk ◽

Hendrik J. Monkhorst

Keyword(s):

Fock Space ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Hartree Fock

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Spin–orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

Chemical Physics ◽

10.1016/j.chemphys.2011.05.002 ◽

2012 ◽

Vol 395 ◽

pp. 115-121 ◽

Cited By ~ 24

Author(s):

Inkoo Kim ◽

Young Choon Park ◽

Hyungjun Kim ◽

Yoon Sup Lee

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Methods ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Cluster Methods

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Comparison of Hartree−Fock, Density Functional, Møller−Plesset Perturbation, Coupled Cluster, and Configuration Interaction Methods for the Migratory Insertion of Nitric Oxide into a Cobalt−Carbon Bond

The Journal of Physical Chemistry A ◽

10.1021/jp961558p ◽

1997 ◽

Vol 101 (7) ◽

pp. 1360-1365 ◽

Cited By ~ 23

Author(s):

Shuqiang Niu ◽

Michael B. Hall

Keyword(s):

Nitric Oxide ◽

Configuration Interaction ◽

Density Functional ◽

Coupled Cluster ◽

Carbon Bond ◽

Hartree Fock ◽

Migratory Insertion ◽

Moller Plesset

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Post-Hartree-Fock methods: configuration interaction, many-body perturbation theory, coupled-cluster theory

Mathematical Physics in Theoretical Chemistry ◽

10.1016/b978-0-12-813651-5.00003-6 ◽

2019 ◽

pp. 63-117 ◽

Cited By ~ 4

Author(s):

Jacob Townsend ◽

Justin K. Kirkland ◽

Konstantinos D. Vogiatzis

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Coupled Cluster ◽

Many Body ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock ◽

Many Body Perturbation Theory

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Multireference configuration interaction and coupled cluster study of Gold monosulfide (AuS) including spin–orbit coupling

Molecular Physics ◽

10.1080/00268976.2021.1922774 ◽

2021 ◽

pp. e1922774

Author(s):

Joonghan Kim ◽

Kihwan Yoon ◽

Hyuna Shin ◽

Dakyeung Oh ◽

Jeong Sik Lim

Keyword(s):

Configuration Interaction ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit

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Spin-free intermediate Hamiltonian Fock space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states

The Journal of Chemical Physics ◽

10.1063/1.3046453 ◽

2008 ◽

Vol 129 (24) ◽

pp. 244111 ◽

Cited By ~ 31

Author(s):

Monika Musial ◽

Rodney J. Bartlett

Keyword(s):

Fock Space ◽

Coupled Cluster ◽

Triplet States ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Full Inclusion ◽

Hartree Fock

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Configuration interaction (CI), coupled-cluster (CC) and many-body perturbation (MBPT) approaches in the unrestricted Hartree—Fock—Slater (UHFS) model

Chemical Physics Letters ◽

10.1016/0009-2614(79)87242-5 ◽

1979 ◽

Vol 68 (2-3) ◽

pp. 477-482 ◽

Cited By ~ 47

Author(s):

Kizashi Yamaguchi

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Many Body ◽

Hartree Fock

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First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

Physical Chemistry Chemical Physics ◽

10.1039/c3cp50709b ◽

2013 ◽

Vol 15 (19) ◽

pp. 7260 ◽

Cited By ~ 94

Author(s):

Dimitrios Maganas ◽

Michael Roemelt ◽

Michael Hävecker ◽

Annette Trunschke ◽

Axel Knop-Gericke ◽

...

Keyword(s):

Configuration Interaction ◽

First Principles ◽

Coupled Cluster ◽

Spin Orbit ◽

First Principles Calculations ◽

Natural Orbital ◽

Coupled Cluster Theory ◽

X Ray ◽

Local Pair ◽

X Ray Absorption

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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