In recent years, `damping functions', which characterize the weakening of inverse-power-sum long-range interatomic interaction energies with increasing electron overlap, have become an increasing important component of models for diatomic molecule interaction potentials.\footnote{R.J.\ Le~Roy, C. C. Haugen, J. Tao and Hui Li, {\it Mol.\ Phys.}\ {\bf 109},435 (2011).} However, a key feature of models for damping functions, their portability, has received little scrutiny. The present work set out to examine all available {\it ab initio} induction and dispersion damping function data\footnote{P.J. Knowles and W.J. Meath,{\it J.\ Mol.\ Phys.}\ {\bf 60}, 1143 (1987)R.J. Wheatley and W.J. Meath,{\it J.\ Mol.\ Phys.}\ {\bf 80}, 25 (1993)R.J. Whea...
We introduce a class of variational wave functions that captures the long-range interaction between ...
International audienceRange-separated density-functional theory is an alternative approach to Kohn-S...
While density functional theory (DFT) allows accurate quantum mechanical simulations from first prin...
In recent years, `damping functions', which characterize the weakening of inverse-power-sum long-ran...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Can...
A damped London dispersion interaction is generally adopted in empirical dispersion corrections on d...
Explicit formulae are derived for the calculation of dispersion energies between large molecules, at...
With the aim of improving the utility of the DFT-D3 empirical dispersion correction, we herein gener...
Dunham generated the expansion for energy levels of a rotating, vibrating diatomic molecule from an ...
$^{1}$ R. J. Le Roy, chapt. 3 of Molecular Spectroscopy Vol. 1, a Specialist Periodical Report of th...
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional...
There is often insufficient spectroscopic data for a full RKR inversion to yield a potential for wea...
The long-range interactions between the atoms and diatoms in their ground and first excited states a...
Strictly ab initio calculations of the dispersion energy are unfeasible in practice but for the smal...
The Ground-State Energy of a system of two neutral molecules was developed using the formalism of De...
We introduce a class of variational wave functions that captures the long-range interaction between ...
International audienceRange-separated density-functional theory is an alternative approach to Kohn-S...
While density functional theory (DFT) allows accurate quantum mechanical simulations from first prin...
In recent years, `damping functions', which characterize the weakening of inverse-power-sum long-ran...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Can...
A damped London dispersion interaction is generally adopted in empirical dispersion corrections on d...
Explicit formulae are derived for the calculation of dispersion energies between large molecules, at...
With the aim of improving the utility of the DFT-D3 empirical dispersion correction, we herein gener...
Dunham generated the expansion for energy levels of a rotating, vibrating diatomic molecule from an ...
$^{1}$ R. J. Le Roy, chapt. 3 of Molecular Spectroscopy Vol. 1, a Specialist Periodical Report of th...
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional...
There is often insufficient spectroscopic data for a full RKR inversion to yield a potential for wea...
The long-range interactions between the atoms and diatoms in their ground and first excited states a...
Strictly ab initio calculations of the dispersion energy are unfeasible in practice but for the smal...
The Ground-State Energy of a system of two neutral molecules was developed using the formalism of De...
We introduce a class of variational wave functions that captures the long-range interaction between ...
International audienceRange-separated density-functional theory is an alternative approach to Kohn-S...
While density functional theory (DFT) allows accurate quantum mechanical simulations from first prin...