DOI: 10.1063/1.466812. Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

10.1063/1.466812

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Nuclear shielding calculations are presented for multiconfigurational self-consistent field wave functions using London atomic orbitals (gauge invariant atomic orbitals). Calculations of nuclear shieldings for eight molecules (H2O, H2S, CH4, N2, CO, HF, F2, and SO2) are presented and compared to corresponding individual gauges for localized orbitals (IGLO) results. The London results show better basis set convergence than IGLO, especially for heavier atoms. It is shown that the choice of active space is crucial for determination of accurate nuclear shielding constants.

Bibliography

Ruud, K., Helgaker, T., Kobayashi, R., Jo/rgensen, P., Bak, K. L., & Jensen, H. J. Aa. (1994). Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals. The Journal of Chemical Physics, 100(11), 8178â8185.

Authors 6

Kenneth Ruud (first)
Trygve Helgaker (additional)
Rika Kobayashi (additional)
Poul Jo/rgensen (additional)
Keld L. Bak (additional)
Hans Jo/rgen Aa. Jensen (additional)

References 43 Referenced 229

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 10:32 a.m.)
Indexed	2 days, 15 hours ago (Aug. 27, 2025, 12:26 p.m.)
Issued	31 years, 2 months ago (June 1, 1994)
Published	31 years, 2 months ago (June 1, 1994)
Published Print	31 years, 2 months ago (June 1, 1994)

Funders 0

None

BibTeX

@article{Ruud_1994, title={Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals}, volume={100}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.466812}, DOI={10.1063/1.466812}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ruud, Kenneth and Helgaker, Trygve and Kobayashi, Rika and Jo/rgensen, Poul and Bak, Keld L. and Jensen, Hans Jo/rgen Aa.}, year={1994}, month=jun, pages={8178–8185} }

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