Erratum: Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors [J. Chem. Phys. <b>8</b>
                  <b>2</b>, 5035 (1985)]

Hansen, Aage E.; Bouman, Thomas D.

doi:10.1063/1.450857

Cited by 65 publications

(85 citation statements)

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“…Several approaches to overcome the so-called gauge-origin problem, such as GIAO (gauge including atomic orbitals), 9 -12 IGLO (individual gauge for localized orbitals), 13 -15 LORG (localized orbitals-localized origin) 16 or CSGT (continuous set of gauge transformations) 17 have been developed, improved and finally implemented at various levels of theory. Some 5 years ago, efficient and computationally feasible codes were included in popular quantum chemical program packages and since that time NMR spectral calculations have become a routine tool which is used not only by a limited number of specialized theoreticians, but also by a rapidly increasing number of non-specialists, such as spectroscopists and preparative chemists.…”

Section: Introductionmentioning

confidence: 99%

NMR spectra of nitrogen-containing compounds. Correlations between experimental and GIAO calculated data

et al. 1999

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Section: Introductionmentioning

confidence: 99%

NMR spectra of nitrogen-containing compounds. Correlations between experimental and GIAO calculated data

et al. 1999

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“…To circumvent this problem in the present work, we use LAOs, also known as gauge-including atomic orbitals. 28 London first proposed imposing gauge-origin independence in molecular calculations by attaching field-dependent complex phase factors to the atomic orbitals. 29 The use of these orbitals for the calculation of magnetic properties is now widespread and often preferred to other procedures for imposing gauge-origin independence due to the more rapid convergence of the properties obtained with respect to the size of basis set employed.…”

Section: A Ensuring Gauge-origin Independencementioning

confidence: 99%

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

Lutnæs

Teale

Helgaker

et al. 2009

The Journal of Chemical Physics

121

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'Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. ', Journal of chemical physics., 131 (14 ). p. 144104.Further information on publisher's website: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles ͑CCSD͒ theory and coupled-cluster single-doubles-perturbative-triples ͓CCSD͑T͔͒ theory, in a variety of basis sets consisting of ͑rotational͒ London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD͑T͒ methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.

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“…͑10͒, will be invariant in any approximate calculation, which makes this formalism useful if only gaugeless basis sets are available. Another way-out of the origin-dependence problem is provided by basis sets of London orbitals, 45 i.e., gauge-including atomic orbitals ͑GIAO͒, as they have been renamed for the first time by Hansen and Bouman, 46 implemented in DALTON. 47 …”

Section: Tensors Related To Optical Rotatory Powermentioning

confidence: 99%

On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide

Ligabue

Lazzeretti

Varela

et al. 2002

The Journal of Chemical Physics

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Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power J. Chem. Phys. 128, 244107 (2008) An additive scheme for resolving average optical rotatory power of a molecule into atomic contributions, based on the acceleration gauge for the electric dipole, and/or the torque formalism, has been applied to hydrogen peroxide. Extended calculations have been carried out to test the reliability of the partition method. Gross atomic isotropic contributions to the average molecular property from oxygen and hydrogen atoms have been evaluated. The force and torque gauges provide different numerical values for atomic contributions.

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Erratum: Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors [J. Chem. Phys. 8 2, 5035 (1985)]

Cited by 65 publications

References 0 publications

NMR spectra of nitrogen-containing compounds. Correlations between experimental and GIAO calculated data

NMR spectra of nitrogen-containing compounds. Correlations between experimental and GIAO calculated data

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide

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