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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Partitioned equation-of-motion coupled cluster approach to indirect nuclear spin-spin coupling constants

Chemical Physics Letters ◽

10.1016/s0009-2614(97)00048-1 ◽

1997 ◽

Vol 266 (5-6) ◽

pp. 456-464 ◽

Author(s):

Marcel Nooijen ◽

S. Ajith Perera ◽

Rodney J. Bartlett

Keyword(s):

Nuclear Spin ◽

Equation Of Motion ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Cluster Approach ◽

Spin Coupling Constants ◽

Spin Spin Coupling

Download Full-text

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 ◽

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

Download Full-text

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

Download Full-text

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 ◽

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

Download Full-text

Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin–spin coupling constants

Chemical Physics ◽

10.1016/j.chemphys.2008.10.044 ◽

2009 ◽

Vol 356 (1-3) ◽

pp. 7-13 ◽

Author(s):

Alexander A. Auer ◽

Jürgen Gauss

Keyword(s):

Symmetry Breaking ◽

Nuclear Spin ◽

Spin Symmetry ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Cluster Calculations ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Coupled Cluster Calculations

Download Full-text

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 ◽

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

Download Full-text

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

Download Full-text