Proton magnetic shielding constants in H2O, NH3, and CH4 molecules have been evaluated within the framework of coupled and uncoupled Hartree–Fock perturbation theories for the Fock–Dirac density matrix, employing several basis sets of gaugeless Gaussian functions. The results yielded by the largest basis sets are in good agreement with experiment, as well as other ab initio calculations. Some quantities, useful in testing the degree of gauge independence of computed screening constants and in evaluating this property for a gauge whatsoever, are also presented. Numerical tests demonstrate the basic soundness of the uncoupled approach to magnetic shielding proposed here, because of its higher accuracy with respect to other uncoupled schemes a...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
Proton magnetic shielding constants in H2O, NH3, and CH4 molecules have been evaluated within the fr...
The magnetic susceptibility of H2O, NH3, and CH4 molecules has been evaluated within the framework o...
The magnetic susceptibility of H2O, NH3, and CH4 molecules has been evaluated within the framework o...
Coupled Hartree-Fock perturbation theory has been applied to compute the nuclear magnetic shielding ...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
It has been shown that the using of the gauge-invariant atomic orbitals together with Gaussian expan...
It has been shown that the using of the gauge-invariant atomic orbitals together with Gaussian expan...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
Proton magnetic shielding constants in H2O, NH3, and CH4 molecules have been evaluated within the fr...
The magnetic susceptibility of H2O, NH3, and CH4 molecules has been evaluated within the framework o...
The magnetic susceptibility of H2O, NH3, and CH4 molecules has been evaluated within the framework o...
Coupled Hartree-Fock perturbation theory has been applied to compute the nuclear magnetic shielding ...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules...
It has been shown that the using of the gauge-invariant atomic orbitals together with Gaussian expan...
It has been shown that the using of the gauge-invariant atomic orbitals together with Gaussian expan...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility...
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