The reliability of the continuous transformations of origin of the current density method, which makes the transverse paramagnetic current vanish (CTOCD-PZ), for the prediction of nearly gauge-origin independent molecular magnetic susceptibility and gauge-origin independent nuclear magnetic shielding, is proved on the basis of a fairly large number of calculations, It is shown that, within the computational scheme provided by the coupled Hartree-Fock perturbation theory (CHF), convergence towards the presumed Hartree-Fock limit, for magnetic susceptibility and proton magnetic shielding, is systematically reached using basis sets which are smaller than those required by conventional common origin and CTOCD-DZ techniques. For second-row nuclear magnetic shieldings a variant of the CTOCD-PZ method, which shifts the origin of the current towards the nearest nucleus for points close to nuclei, as suggested originally by Keith and Bader with the CSDGT method [T. A. Keith and R. F. W. Bader, Chem. Phys. Lett. 210, 223 (1993)], gives likewise good results with affordable basis sets. (C) 1996 American Institute of Physics.

Coupled Hartree-Fock calculations of molecular magnetic properties annihilating the transverse paramagnetic current density

ZANASI, Riccardo
1996-01-01

Abstract

The reliability of the continuous transformations of origin of the current density method, which makes the transverse paramagnetic current vanish (CTOCD-PZ), for the prediction of nearly gauge-origin independent molecular magnetic susceptibility and gauge-origin independent nuclear magnetic shielding, is proved on the basis of a fairly large number of calculations, It is shown that, within the computational scheme provided by the coupled Hartree-Fock perturbation theory (CHF), convergence towards the presumed Hartree-Fock limit, for magnetic susceptibility and proton magnetic shielding, is systematically reached using basis sets which are smaller than those required by conventional common origin and CTOCD-DZ techniques. For second-row nuclear magnetic shieldings a variant of the CTOCD-PZ method, which shifts the origin of the current towards the nearest nucleus for points close to nuclei, as suggested originally by Keith and Bader with the CSDGT method [T. A. Keith and R. F. W. Bader, Chem. Phys. Lett. 210, 223 (1993)], gives likewise good results with affordable basis sets. (C) 1996 American Institute of Physics.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11386/3133111
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