Assessment of the CTOCD-DZ method in a hierarchy of coupled cluster methodsElectronic supplementary information (ESI) available: Table S-I, NMR shielding constants for CO; Fig. S-1, basis set dependence of the 17O-NMR CCS-shielding tensor in H2O. See DOI: 10.1039/b925241j

Gauge origin independent calculations of nuclear magnetic shielding tensors are carried out inside the formalism of the continuous transformation of the origin of the current density leading to formal annihilation of its diamagnetic contribution (CTOCD-DZ). We employ the unrelaxed linear response ap...

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Main Authors Cuesta, I. García, Marín, J. Sánchez, de Merás, A. Sánchez, Paw owski, F, Lazzeretti, P
Format Journal Article
LanguageEnglish
Published 03.06.2010
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Summary:Gauge origin independent calculations of nuclear magnetic shielding tensors are carried out inside the formalism of the continuous transformation of the origin of the current density leading to formal annihilation of its diamagnetic contribution (CTOCD-DZ). We employ the unrelaxed linear response approach with a hierarchy of different coupled cluster methods in order to assess the importance of the level of approximation in the coupled cluster expansion. The basis set dependence of the computed nuclear magnetic shielding constants is also analyzed in the series of correlation consistent basis sets, with the aim of designing optimized basis sets of relatively small size. We investigate basis set dependence, influence of the chosen coupled cluster model and role of triples on CTOCD-DZ shielding constants.
Bibliography:Electronic supplementary information (ESI) available: Table S-I, NMR shielding constants for CO; Fig. S-1, basis set dependence of the
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10.1039/b925241j
17
O. See DOI
O-NMR CCS-shielding tensor in H
ISSN:1463-9076
1463-9084
DOI:10.1039/b925241j