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Keld L. Bak

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

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  • Kenneth Ruud, Universitetet i Oslo
  • ,
  • Trygve Helgaker, Universitetet i Oslo
  • ,
  • Rika Kobayashi, Univ of Arhus
  • ,
  • Poul Jørgensen
  • Keld L. Bak
  • Hans Jørgen Aa Jensen, Syddansk universitet

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.

Original languageEnglish
JournalThe Journal of Chemical Physics
Volume100
Issue11
Pages (from-to)8178-8185
Number of pages8
ISSN0021-9606
Publication statusPublished - 1994

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