In earlier work, the present authors have shown that hardness profiles are less dependent on the level of calculation than energy profiles for potential energy surfaces (PESs) having pathological behaviors. At variance with energy profiles, hardness profiles always show the correct number of stationary points. This characteristic has been used to indicate the existence of spurious stationary points on the PESs. In the present work, we apply this methodology to the hydrogen fluoride dimer, a classical difficult case for the density functional theory method
The utility of midbond functions in molecular calculations was tested in two cases where the correct...
In this study an attempt has been made to derive the chemical hardness and chemical potential profil...
Author Institution: Department of Chemistry, University of SouthamptonThe molecular beam electric re...
In earlier work, the present authors have shown that hardness profiles are less dependent on the lev...
We describe a simple method to automate the geometric optimization of molecular orbital calculations...
This is a preliminary study toward implementation of analytic density functional response approach f...
We have investigated and compared the ability of numerical and Gaussian-type basis sets to accuratel...
Hydrogen-bonded clusters of hydrogen fluoride (HF)n(n=2–15), have been studied at Hartree–Fock level...
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness ...
International audienceIn this article, we assess the ability of various density functionals to predi...
International audienceIn this article, we assess the ability of various density functionals to predi...
International audienceIn this article, we assess the ability of various density functionals to predi...
The effect of charge on the bond properties of hydrogen fluoride was topologically analyzed. The ana...
The energy and hardness profile for a series of inter and intramolecular conformational changes at s...
The effect of basis set superposition error (BSSE) on molecular complexes is analyzed. The BSSE caus...
The utility of midbond functions in molecular calculations was tested in two cases where the correct...
In this study an attempt has been made to derive the chemical hardness and chemical potential profil...
Author Institution: Department of Chemistry, University of SouthamptonThe molecular beam electric re...
In earlier work, the present authors have shown that hardness profiles are less dependent on the lev...
We describe a simple method to automate the geometric optimization of molecular orbital calculations...
This is a preliminary study toward implementation of analytic density functional response approach f...
We have investigated and compared the ability of numerical and Gaussian-type basis sets to accuratel...
Hydrogen-bonded clusters of hydrogen fluoride (HF)n(n=2–15), have been studied at Hartree–Fock level...
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness ...
International audienceIn this article, we assess the ability of various density functionals to predi...
International audienceIn this article, we assess the ability of various density functionals to predi...
International audienceIn this article, we assess the ability of various density functionals to predi...
The effect of charge on the bond properties of hydrogen fluoride was topologically analyzed. The ana...
The energy and hardness profile for a series of inter and intramolecular conformational changes at s...
The effect of basis set superposition error (BSSE) on molecular complexes is analyzed. The BSSE caus...
The utility of midbond functions in molecular calculations was tested in two cases where the correct...
In this study an attempt has been made to derive the chemical hardness and chemical potential profil...
Author Institution: Department of Chemistry, University of SouthamptonThe molecular beam electric re...