Two errors in my paper “Wave functions for the methane molecule” [1] are corrected. They concern my f-harmonic approximation to the wave-function in the equilibrium configuration, for which the final expression for the wave function, the energy lowering, and the density function were all in error
Using the double-zeta wavefunctions of Snyder and Basch [5], the Weizsacker correction has been eval...
We decompose the energy error of any variational density functional theory calculation into a contri...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which ...
If the potential field due to the nuclei in the methane molecule is expanded in terms of a set of sp...
The absorption intensities of the two infra-red active vibrations in methane have been obtained from...
The original version of this Article contained an error in the fifth sentence of the first paragraph...
$^{*}$ Supported by a grant from the National Science Foundation. $^{1}$ H. W. Joy and R. G. Parr, ...
An analysis of the major factors affecting the accuracy of harmonic force field computations of wate...
Erratum publié dans : J. Phys. A Math. Theor. 48.International audienceRecently there has been a ren...
In this erratum, we correct two numerical errors due to conversion mistakes from our previous publis...
The original version of this Article contained an error in the fifth sentence of the first paragraph...
Correction to: Nature Communications https://doi.org/10.1038/s41467-017-02437-9, published online 22...
The initial information on the molecular functions necessary for calculations of spectra is always o...
The calculation of accurate and reliable vibrational potential functions and normal co-ordinates is ...
Author Institution: Chemistry Department, Queen's University, Kingston, CanadaAn accurate full dime...
Using the double-zeta wavefunctions of Snyder and Basch [5], the Weizsacker correction has been eval...
We decompose the energy error of any variational density functional theory calculation into a contri...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which ...
If the potential field due to the nuclei in the methane molecule is expanded in terms of a set of sp...
The absorption intensities of the two infra-red active vibrations in methane have been obtained from...
The original version of this Article contained an error in the fifth sentence of the first paragraph...
$^{*}$ Supported by a grant from the National Science Foundation. $^{1}$ H. W. Joy and R. G. Parr, ...
An analysis of the major factors affecting the accuracy of harmonic force field computations of wate...
Erratum publié dans : J. Phys. A Math. Theor. 48.International audienceRecently there has been a ren...
In this erratum, we correct two numerical errors due to conversion mistakes from our previous publis...
The original version of this Article contained an error in the fifth sentence of the first paragraph...
Correction to: Nature Communications https://doi.org/10.1038/s41467-017-02437-9, published online 22...
The initial information on the molecular functions necessary for calculations of spectra is always o...
The calculation of accurate and reliable vibrational potential functions and normal co-ordinates is ...
Author Institution: Chemistry Department, Queen's University, Kingston, CanadaAn accurate full dime...
Using the double-zeta wavefunctions of Snyder and Basch [5], the Weizsacker correction has been eval...
We decompose the energy error of any variational density functional theory calculation into a contri...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which ...
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