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

Kenneth Ruud*, Trygve Helgaker, Rika Kobayashi, Poul Jørgensen, Keld L. Bak, Hans Jørgen Aa Jensen

*Kontaktforfatter for dette arbejde

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

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.

OriginalsprogEngelsk
TidsskriftThe Journal of Chemical Physics
Vol/bind100
Udgave nummer11
Sider (fra-til)8178-8185
Antal sider8
ISSN0021-9606
StatusUdgivet - 1994

Fingeraftryk

radiation shielding
Shielding
Gages
self consistent fields
orbitals
Carbon Monoxide
Wave functions
Atoms
Molecules
wave functions
atoms
molecules

Citer dette

Ruud, Kenneth ; Helgaker, Trygve ; Kobayashi, Rika ; Jørgensen, Poul ; Bak, Keld L. ; Jensen, Hans Jørgen Aa. / Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals. I: The Journal of Chemical Physics. 1994 ; Bind 100, Nr. 11. s. 8178-8185.
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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.",
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Ruud, K, Helgaker, T, Kobayashi, R, Jørgensen, P, Bak, KL & Jensen, HJA 1994, 'Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals', The Journal of Chemical Physics, bind 100, nr. 11, s. 8178-8185.

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals. / Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika; Jørgensen, Poul; Bak, Keld L.; Jensen, Hans Jørgen Aa.

I: The Journal of Chemical Physics, Bind 100, Nr. 11, 1994, s. 8178-8185.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

AU - Ruud, Kenneth

AU - Helgaker, Trygve

AU - Kobayashi, Rika

AU - Jørgensen, Poul

AU - Bak, Keld L.

AU - Jensen, Hans Jørgen Aa

PY - 1994

Y1 - 1994

N2 - 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.

AB - 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.

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