Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

Thomas Enevoldsen; Jens Oddershede; Stephan P. A. Sauer

doi:10.1007/s002140050388

Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

Theoretical Chemistry Accounts ◽

10.1007/s002140050388 ◽

1998 ◽

Vol 100 (5-6) ◽

pp. 275-284 ◽

Cited By ~ 224

Author(s):

Thomas Enevoldsen ◽

Jens Oddershede ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Spin ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Coupled hartree-fock and second order polarization propagator calculations of indirect nuclear spin-spin coupling constants for diatomic molecules

Chemical Physics ◽

10.1016/0301-0104(77)85154-9 ◽

1977 ◽

Vol 25 (3) ◽

pp. 451-458 ◽

Cited By ~ 34

Author(s):

Jens Oddershede ◽

Poul Jørgensen ◽

Nelson H.F. Beebe

Keyword(s):

Nuclear Spin ◽

Diatomic Molecules ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Polarization Propagator ◽

Hartree Fock ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds

Chemical Physics Letters ◽

10.1016/0009-2614(86)80264-0 ◽

1986 ◽

Vol 127 (3) ◽

pp. 236-241 ◽

Cited By ~ 21

Author(s):

Gustavo E. Scuseria

Keyword(s):

Nuclear Spin ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Multiple Bonds ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes

Journal of Chemical Theory and Computation ◽

10.1021/ct800111j ◽

2008 ◽

Vol 4 (6) ◽

pp. 967-973 ◽

Cited By ~ 38

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Equation Of Motion ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Systematic Comparison ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Bonded Complexes

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Algebraic-diagrammatic construction polarization propagator approach to indirect nuclear spin–spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.4737181 ◽

2012 ◽

Vol 137 (4) ◽

pp. 044119 ◽

Cited By ~ 10

Author(s):

I. L. Rusakova ◽

L. B. Krivdin ◽

Yu. Yu. Rusakov ◽

A. B. Trofimov

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin−Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives

Journal of Chemical Theory and Computation ◽

10.1021/ct800321b ◽

2008 ◽

Vol 5 (1) ◽

pp. 208-216 ◽

Cited By ~ 31

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Equation Of Motion ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Systematic Comparison ◽

Polarization Propagator ◽

Triple Bonds ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Nuclear spin-spin coupling constants in a coupled-cluster polarization propagator approach

Chemical Physics Letters ◽

10.1016/0009-2614(87)87161-0 ◽

1987 ◽

Vol 134 (5) ◽

pp. 400-402 ◽

Cited By ~ 16

Author(s):

Jan Geertsen

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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A Systematic Comparison of Second-Order Polarization Propagator Approximation and Equation-of-Motion Coupled Cluster Singles and Doubles C−C, C−N, N−N, C−H, and N−H Spin−Spin Coupling Constants†

The Journal of Physical Chemistry A ◽

10.1021/jp902089g ◽

2009 ◽

Vol 113 (45) ◽

pp. 12411-12420 ◽

Cited By ~ 23

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Equation Of Motion ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Systematic Comparison ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

Molecular Physics ◽

10.1080/00268979709482780 ◽

1997 ◽

Vol 91 (5) ◽

pp. 897-907 ◽

Cited By ~ 5

Author(s):

SHEELA KIRPEKAR ◽

THOMAS ENEVOLDSEN ◽

JENS ODDERSHEDE ◽

WILLIAM RAYNES

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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ChemInform Abstract: THE EFFECTS OF VIBRATIONAL AVERAGING ON THE CALCULATED NUCLEAR SPIN-SPIN COUPLING CONSTANTS OF AMMONIA

Chemischer Informationsdienst ◽

10.1002/chin.197809001 ◽

1978 ◽

Vol 9 (9) ◽

Author(s):

P. SOLOMON ◽

J. M. SCHULMAN

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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High‐Level Electron Correlation of the Indirect Nuclear Spin‐Spin Coupling Constants in Some Small Diboranes and Lithium‐Doped Diboranes

ChemistrySelect ◽

10.1002/slct.202100690 ◽

2021 ◽

Vol 6 (22) ◽

pp. 5451-5465

Author(s):

Antonio P. Santos Neto ◽

Roberto Rivelino ◽

Gabriel I. Pagola ◽

Patricio F. Provasi

Keyword(s):

Electron Correlation ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

High Level ◽

Spin Spin Coupling

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