TITLE

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

AUTHOR(S)
Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika; Jo\rgensen, Poul; Bak, Keld L.; Jensen, Hans Jo\rgen Aa.
PUB. DATE
June 1994
SOURCE
Journal of Chemical Physics;6/1/1994, Vol. 100 Issue 11, p8178
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
7617392

 

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