The effect of triple excitations in coupled-cluster calculations of indirect spin-spin coupling constants is investigated in coupled-cluster singles and doubles (CCSD) calculations augmented by a perturbative treatment of triples [CCSD(T)], in calculations based on the CC3 model as well as in coupled-cluster singles, doubles, and triples (CCSDT) calculations. Though triple excitation effects are in most cases not particularly pronounced, it is demonstrated that among the approximate schemes for handling triples only the CC3 model with no orbital relaxation included (unrelaxed CC3) provides an adequate description. The otherwise successful CCSD(T) aproach appears to either significantly overestimate triple excitation effects or to yield corrections with the wrong sign in comparison to CCSDT.
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22 July 2001
Letter|
July 22 2001
Triple excitation effects in coupled-cluster calculations of indirect spin–spin coupling constants
Alexander A. Auer;
Alexander A. Auer
Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany
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Jürgen Gauss
Jürgen Gauss
Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany
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J. Chem. Phys. 115, 1619–1622 (2001)
Article history
Received:
April 12 2001
Accepted:
May 31 2001
Citation
Alexander A. Auer, Jürgen Gauss; Triple excitation effects in coupled-cluster calculations of indirect spin–spin coupling constants. J. Chem. Phys. 22 July 2001; 115 (4): 1619–1622. https://doi.org/10.1063/1.1386698
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