Calculation of spectra and spin-spin coupling constants using a coupled-cluster polarization propagator method

International Journal of Quantum Chemistry ◽

10.1002/qua.560320746 ◽

1987 ◽

Vol 32 (S21) ◽

pp. 475-485 ◽

Author(s):

Jan Geertsen ◽

Jens Oddershede ◽

Gustavo E. Scuseria

Keyword(s):

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Polarization Propagator ◽

Propagator Method ◽

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 ◽

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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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 ◽

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 ◽

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 ◽

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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NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin–spin coupling

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02730h ◽

2020 ◽

Vol 22 (37) ◽

pp. 21350-21359

Author(s):

Michał Jaszuński ◽

Stephan P. A. Sauer ◽

Rasmus Faber ◽

David J. D. Wilson

Keyword(s):

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Nmr Parameters ◽

Coupled Cluster Methods ◽

Quantitative Accuracy ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Cluster Methods

NMR shielding and spin–spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations.

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Triple excitation effects in coupled-cluster calculations of indirect spin–spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.1386698 ◽

2001 ◽

Vol 115 (4) ◽

pp. 1619-1622 ◽

Author(s):

Alexander A. Auer ◽

Jürgen Gauss

Keyword(s):

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Cluster Calculations ◽

Spin Coupling Constants ◽

Triple Excitation ◽

Spin Spin Coupling ◽

Coupled Cluster Calculations

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Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin−Spin Coupling Constants of o-Benzyne

Journal of Chemical Theory and Computation ◽

10.1021/ct600234n ◽

2006 ◽

Vol 3 (1) ◽

pp. 86-94 ◽

Author(s):

Trygve Helgaker ◽

Michał Jaszuński

Keyword(s):

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Nuclear Shielding ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator

International Journal of Quantum Chemistry ◽

10.1002/qua.560230327 ◽

1983 ◽

Vol 23 (3) ◽

pp. 1033-1045 ◽

Author(s):

A. R. Engelmann ◽

R. H. Contreras

Keyword(s):

Coupling Constants ◽

Spin Coupling ◽

Polarization Propagator ◽

Transmission Mechanisms ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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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 ◽

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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Transmission of spin—spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator

Chemical Physics Letters ◽

10.1016/0009-2614(83)80448-5 ◽

1983 ◽

Vol 96 (5) ◽

pp. 560-562 ◽

Author(s):

G.E. Scuseria ◽

J.C. Facelli ◽

R.H. Contreras ◽

A.R. Engelmann

Keyword(s):

Coupling Constants ◽

Spin Coupling ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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