Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

Nikolai B. Balabanov; Kirk A. Peterson

doi:10.1063/1.2335444

Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

The Journal of Chemical Physics ◽

10.1063/1.2335444 ◽

2006 ◽

Vol 125 (7) ◽

pp. 074110 ◽

Cited By ~ 159

Author(s):

Nikolai B. Balabanov ◽

Kirk A. Peterson

Keyword(s):

Transition Metal ◽

Electronic Excitation ◽

Ionization Potentials ◽

Basis Set ◽

Coupled Cluster ◽

Electron Affinities ◽

Excitation Energies ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Multireference Methods

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Excitation Energies for Transition Metal Atoms – A Comparison between Coupled Cluster Methods and Second-Order Perturbation Theory

Advances in Quantum Chemistry ◽

10.1016/s0065-3276(05)48022-3 ◽

2005 ◽

pp. 421-433 ◽

Cited By ~ 9

Author(s):

Juraj Raab ◽

Björn O. Roos

Keyword(s):

Perturbation Theory ◽

Transition Metal ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Coupled Cluster ◽

Excitation Energies ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Cluster Methods ◽

Second Order Perturbation Theory

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Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2006.03.046 ◽

2006 ◽

Vol 423 (1-3) ◽

pp. 81-86 ◽

Cited By ~ 18

Author(s):

Z.J. Wu ◽

Y. Kawazoe

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Ionization Potentials ◽

Electron Affinities ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms

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Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)

The Journal of Chemical Physics ◽

10.1063/1.5029535 ◽

2018 ◽

Vol 148 (22) ◽

pp. 224103 ◽

Cited By ~ 9

Author(s):

Taichi Kosugi ◽

Hirofumi Nishi ◽

Yoritaka Furukawa ◽

Yu-ichiro Matsushita

Keyword(s):

Transition Metal ◽

Green's Functions ◽

Green’S Functions ◽

Energy Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Self Energy ◽

Metal Atoms ◽

Transition Metal Atoms

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Basis set quality vs size. Approximate Gaussian‐type orbital (GTO) wave functions for first row transition metal atoms

The Journal of Chemical Physics ◽

10.1063/1.452352 ◽

1987 ◽

Vol 86 (12) ◽

pp. 7035-7040 ◽

Cited By ~ 14

Author(s):

Knut Faegri ◽

Hans Josef Speis

Keyword(s):

Transition Metal ◽

Wave Functions ◽

Basis Set ◽

Gaussian Type ◽

Type Orbital ◽

Metal Atoms ◽

Transition Metal Atoms

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The electron affinities of transition metal atoms at the CCSD(T) and density functional levels of theory

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0343-0 ◽

2002 ◽

Vol 108 (1) ◽

pp. 27-30 ◽

Cited By ~ 17

Author(s):

Charles W. Bauschlicher Jr ◽

G. L. Gutsev

Keyword(s):

Transition Metal ◽

Density Functional ◽

Electron Affinities ◽

Metal Atoms ◽

Transition Metal Atoms

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Ionization potentials and excitation energies of the alkali-metal atoms by the relativistic coupled-cluster method

Physical Review A ◽

10.1103/physreva.50.1121 ◽

1994 ◽

Vol 50 (2) ◽

pp. 1121-1128 ◽

Cited By ~ 110

Author(s):

Ephraim Eliav ◽

Uzi Kaldor ◽

Yasuyuki Ishikawa

Keyword(s):

Alkali Metal ◽

Ionization Potentials ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Excitation Energies ◽

Metal Atoms

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Basis set quality versus size II. Approximate GTO wave functions for second row transition metal atoms

Journal of Computational Chemistry ◽

10.1002/jcc.540100407 ◽

1989 ◽

Vol 10 (4) ◽

pp. 495-502 ◽

Cited By ~ 46

Author(s):

Knut Faegri ◽

Gil Biran

Keyword(s):

Transition Metal ◽

Wave Functions ◽

Basis Set ◽

Metal Atoms ◽

Transition Metal Atoms

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Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections

The Journal of Chemical Physics ◽

10.1063/5.0072296 ◽

2021 ◽

Author(s):

Yuan Yao ◽

Emmanuel Giner ◽

Tyler Axel Anderson ◽

Julien Toulouse ◽

Cyrus J. Umrigar

Keyword(s):

Transition Metal ◽

Configuration Interaction ◽

Basis Set ◽

Metal Atoms ◽

Transition Metal Atoms

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Limited-Basis-Set Analytic Self-Consistent-Field Wave Functions for Transition-Metal Atoms

Physical Review ◽

10.1103/physrev.165.123 ◽

1968 ◽

Vol 165 (1) ◽

pp. 123-126 ◽

Cited By ~ 11

Author(s):

A. M. KARO ◽

F. MCMURPHY ◽

R. K. NESBET

Keyword(s):

Transition Metal ◽

Wave Functions ◽

Basis Set ◽

Consistent Field ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Self Consistent ◽

Self Consistent Field ◽

Limited Basis ◽

Field Wave

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Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2015.02.016 ◽

2015 ◽

Vol 311 ◽

pp. 54-63 ◽

Cited By ~ 6

Author(s):

Zhebing Liu ◽

Ondřej Demel ◽

Marcel Nooijen

Keyword(s):

Transition Metal ◽

Equation Of Motion ◽

Coupled Cluster ◽

Excitation Spectra ◽

Atomic Excitation ◽

Metal Atoms ◽

Transition Metal Atoms

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