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)

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

Department of Chemistry

270 Citations (Scopus)

Abstract

We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H₂O, CH₄, C₂H₂, BH, AlH, CO and N₂ at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD). Attention is given to the effect of the so-called W ₄ term, which has not been included in previous SOPPA spin-spin coupling constant studies of these molecules. Large sets of Gaussian basis functions, optimized for the calculation of indirect nuclear spin-spin coupling constants, were used instead of the in general rather small basis sets used in previous studies. We find that for nearly all couplings the SOPPA(CCSD) method performs better than SOPPA.

Original language	English
Journal	Theoretical Chemistry Accounts
Volume	100
Issue number	5-6
Pages (from-to)	275-284
ISSN	1432-881X
DOIs	https://doi.org/10.1007/s002140050388
Publication status	Published - 1998

Access to Document

10.1007/s002140050388

Cite this

In: Theoretical Chemistry Accounts, Vol. 100, No. 5-6, 1998, p. 275-284.

Research output: Contribution to journal › Journal article › Research › peer-review

@article{86ce5f6074c611dbbee902004c4f4f50,

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

abstract = "We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD). Attention is given to the effect of the so-called W 4 term, which has not been included in previous SOPPA spin-spin coupling constant studies of these molecules. Large sets of Gaussian basis functions, optimized for the calculation of indirect nuclear spin-spin coupling constants, were used instead of the in general rather small basis sets used in previous studies. We find that for nearly all couplings the SOPPA(CCSD) method performs better than SOPPA.",

author = "Thomas Enevoldsen and Jens Oddershede and Sauer, {Stephan P. A.}",

year = "1998",

doi = "10.1007/s002140050388",

language = "English",

volume = "100",

pages = "275--284",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer",

number = "5-6",

}

TY - JOUR

T1 - Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

AU - Enevoldsen, Thomas

AU - Oddershede, Jens

AU - Sauer, Stephan P. A.

PY - 1998

Y1 - 1998

N2 - We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD). Attention is given to the effect of the so-called W 4 term, which has not been included in previous SOPPA spin-spin coupling constant studies of these molecules. Large sets of Gaussian basis functions, optimized for the calculation of indirect nuclear spin-spin coupling constants, were used instead of the in general rather small basis sets used in previous studies. We find that for nearly all couplings the SOPPA(CCSD) method performs better than SOPPA.

AB - We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD). Attention is given to the effect of the so-called W 4 term, which has not been included in previous SOPPA spin-spin coupling constant studies of these molecules. Large sets of Gaussian basis functions, optimized for the calculation of indirect nuclear spin-spin coupling constants, were used instead of the in general rather small basis sets used in previous studies. We find that for nearly all couplings the SOPPA(CCSD) method performs better than SOPPA.

U2 - 10.1007/s002140050388

DO - 10.1007/s002140050388

M3 - Journal article

SN - 1432-881X

VL - 100

SP - 275

EP - 284

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 5-6

ER -

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

Abstract

Access to Document

Fingerprint

Cite this