Gauge‐invariant calculation of nuclear magnetic shielding constants at the coupled–cluster singles and doubles level

1995 ◽  
Vol 102 (1) ◽  
pp. 251-253 ◽  
Author(s):  
Jürgen Gauss ◽  
John F. Stanton
Keyword(s):  
Coupled Cluster ◽  
Magnetic Shielding ◽  
Gauge Invariant ◽  
Shielding Constants ◽  
Nuclear Magnetic

MP2 calculation of nuclear magnetic shielding constants involving gauge-invariant bases

1988 ◽  
Vol 66 (7) ◽  
pp. 1781-1785 ◽  
Author(s):  
Edouard C. Vauthier ◽  
Michel Comeau ◽  
Simone Odiot ◽  
Sandor Fliszar
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Spin Rotation ◽  
Basis Set ◽  
Magnetic Shielding ◽  
Resonance Spectroscopy ◽  
Correlation Effects ◽  
Gauge Invariant ◽  
Atomic Orbitals ◽  
Shielding Constants ◽  
Nuclear Magnetic

Dia- and paramagnetic shielding constants of HF, NH3, N2, H2O, and CO were calculated in the 4-31G, 4-31G*, and 6-31G** bases, using gauge-invariant atomic orbitals. Correlation effects were evaluated by 2nd-order perturbation theory: while the diamagnetic contributions are virtually unaffected by correlation, the paramagnetic parts (σρ) are modified by ~10 ppm in the 6-31G** basis. With or without correlation, calculated σρ values differ significantly from results obtained from measured spin-rotation constants. However, improvements in the basis set descriptions and inclusion of correlation yield chemical shift values for 15N and 17O converging toward their experimental counterparts obtained from conventional nuclear magnetic resonance spectroscopy.

On the convergence ofMBPT andCC nuclear magnetic shielding constants ofBH toward the fullCI limit

1995 ◽  
Vol 56 (S29) ◽  
pp. 437-442 ◽  
Author(s):  
J�rgen Gauss ◽  
Kenneth Ruud
Keyword(s):  
Magnetic Shielding ◽  
Shielding Constants ◽  
Nuclear Magnetic

Effect of perturbation of the atomic basis on nuclear magnetic shielding constants for small molecules

1989 ◽  
Vol 24 (5) ◽  
pp. 511-515 ◽  
Author(s):  
E. O. Voronkov ◽  
V. V. Kuz'menko ◽  
V. V. Rossikhin
Keyword(s):  
Small Molecules ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Nuclear Magnetic

Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

2007 ◽  
Vol 126 (3) ◽  
pp. 034510 ◽  
Author(s):  
Jacob Kongsted ◽  
Christian B. Nielsen ◽  
Kurt V. Mikkelsen ◽  
Ove Christiansen ◽  
Kenneth Ruud
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Nuclear Magnetic
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