Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin spin coupling constants: Carbocycles

TY - JOUR

T1 - Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin spin coupling constants: Carbocycles

AU - Kjær, Hanna

AU - Sauer, Stephan P. A.

AU - Kongsted, Jacob

AU - Rusakov, Yury Yu.

AU - Krivdin, Leonid B.

PY - 2011/3/18

Y1 - 2011/3/18

N2 - We investigate the performance of the newly implemented SOPPA(CC2) method for the calculation of indirect carbon-carbon spin-spin coupling constants. SOPPA(CC2) scales as SOPPA, but has previously been shown to improve the accuracy of spin-spin coupling constants relative to CCSD. We compare the results of SOPPA(CC2) with SOPPA, SOPPA(CCSD), and available experimental values for a wide range of saturated carbocycles (in total 41 carbocycles and 197 coupling constants). It follows that SOPPA(CC2) performs better than SOPPA for couplings across more than one bond, while the two methods performs equally well for the one-bond couplings relatively to SOPPA(CCSD).

AB - We investigate the performance of the newly implemented SOPPA(CC2) method for the calculation of indirect carbon-carbon spin-spin coupling constants. SOPPA(CC2) scales as SOPPA, but has previously been shown to improve the accuracy of spin-spin coupling constants relative to CCSD. We compare the results of SOPPA(CC2) with SOPPA, SOPPA(CCSD), and available experimental values for a wide range of saturated carbocycles (in total 41 carbocycles and 197 coupling constants). It follows that SOPPA(CC2) performs better than SOPPA for couplings across more than one bond, while the two methods performs equally well for the one-bond couplings relatively to SOPPA(CCSD).

KW - Faculty of Science

KW - Quantum Chemistry

KW - NMR Spectroscopy

KW - Theoretical Chemistry

KW - Scientific Computing

U2 - 10.1016/j.chemphys.2011.01.006

DO - 10.1016/j.chemphys.2011.01.006

M3 - Journal article

SN - 0301-0104

VL - 381

SP - 35

JO - Chemical Physics

JF - Chemical Physics

ER -