Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2

Helena Larsen; Jeppe Olsen; Poul Jørgensen; Ove Christiansen

doi:10.1063/1.1311294

Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2

The Journal of Chemical Physics ◽

10.1063/1.1311294 ◽

2000 ◽

Vol 113 (16) ◽

pp. 6677-6686 ◽

Cited By ~ 96

Author(s):

Helena Larsen ◽

Jeppe Olsen ◽

Poul Jørgensen ◽

Ove Christiansen

Keyword(s):

Configuration Interaction ◽

Cluster Models ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Energy Surfaces

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Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system

The Journal of Chemical Physics ◽

10.1063/1.1494797 ◽

2002 ◽

Vol 117 (8) ◽

pp. 3617-3624 ◽

Cited By ~ 27

Author(s):

Michael J. McGuire ◽

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Cluster Calculations ◽

Reactive Potential ◽

Energy Surfaces ◽

Coupled Cluster Calculations

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Erratum: “A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2” [J. Chem. Phys. 113, 6677 (2000)]

The Journal of Chemical Physics ◽

10.1063/1.1373429 ◽

2001 ◽

Vol 114 (24) ◽

pp. 10985-10985 ◽

Cited By ~ 19

Author(s):

Helena Larsen ◽

Jeppe Olsen ◽

Poul Jørgensen ◽

Ove Christiansen

Keyword(s):

Excited State ◽

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Chem Phys ◽

Coupled Cluster ◽

Singlet Excited State ◽

Full Configuration Interaction ◽

Energy Surfaces

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Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models

Chemical Physics Letters ◽

10.1016/0009-2614(95)00914-p ◽

1995 ◽

Vol 244 (1-2) ◽

pp. 75-82 ◽

Cited By ~ 190

Author(s):

Henrik Koch ◽

Ove Christiansen ◽

Poul Jørgensen ◽

Jeppe Olsen

Keyword(s):

Configuration Interaction ◽

Cluster Models ◽

Coupled Cluster ◽

Excitation Energies ◽

Full Configuration Interaction

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Triplet excitation energies in full configuration interaction and coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.1386415 ◽

2001 ◽

Vol 115 (7) ◽

pp. 3015-3020 ◽

Cited By ~ 60

Author(s):

Helena Larsen ◽

Kasper Hald ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Triplet Excitation ◽

Full Configuration Interaction

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Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH

Chemical Physics Letters ◽

10.1016/s0009-2614(02)01825-0 ◽

2003 ◽

Vol 368 (1-2) ◽

pp. 172-176 ◽

Cited By ~ 26

Author(s):

Alexander A Auer ◽

Jürgen Gauss ◽

Magdalena Pecul

Keyword(s):

Configuration Interaction ◽

Spin Coupling ◽

Coupled Cluster ◽

Coupling Constant ◽

Spin Coupling Constant ◽

Full Configuration Interaction ◽

Cluster Calculations ◽

Spin Spin Coupling ◽

Coupled Cluster Calculations

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A coupled cluster and full configuration interaction study of CN and CN−

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.001 ◽

2004 ◽

Vol 393 (1-3) ◽

pp. 36-43 ◽

Cited By ~ 30

Author(s):

Lea Thøgersen ◽

Jeppe Olsen

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Interaction Study ◽

Full Configuration Interaction

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The alkaline earth dimer cations (Be2+, Mg2+, Ca2+, Sr2+, and Ba2+). Coupled cluster and full configuration interaction studies†

Molecular Physics ◽

10.1080/00268976.2013.802818 ◽

2013 ◽

Vol 111 (14-15) ◽

pp. 2292-2298 ◽

Cited By ~ 47

Author(s):

Huidong Li ◽

Hao Feng ◽

Weiguo Sun ◽

Yi Zhang ◽

Qunchao Fan ◽

...

Keyword(s):

Configuration Interaction ◽

Alkaline Earth ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Interaction Studies

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A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties for BH

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00597-1 ◽

1998 ◽

Vol 291 (5-6) ◽

pp. 536-546 ◽

Cited By ~ 18

Author(s):

Helena Larsen ◽

Christof Hättig ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Configuration Interaction ◽

Electric Properties ◽

Basis Set ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

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Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results

The Journal of Chemical Physics ◽

10.1063/1.1504708 ◽

2002 ◽

Vol 117 (14) ◽

pp. 6402-6410 ◽

Cited By ~ 89

Author(s):

A. B. Trofimov ◽

G. Stelter ◽

J. Schirmer

Keyword(s):

Configuration Interaction ◽

Electron Excitation ◽

Coupled Cluster ◽

Excitation Energies ◽

Third Order ◽

Full Configuration Interaction

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Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00564-4 ◽

2001 ◽

Vol 342 (1-2) ◽

pp. 200-206 ◽

Cited By ~ 13

Author(s):

Helena Larsen ◽

Jeppe Olsen ◽

Poul Jørgensen ◽

Jürgen Gauss

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Fundamental Frequencies

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