Title of article :
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
Author/Authors :
TORRENT-SUCARRAT، MIQUEL نويسنده , , DURAN، MIQUEL نويسنده , , LUIS، JOSEP.M. نويسنده , , SOLA، MIQUEL نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Abstract :
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 methods.
Keywords :
spurious stationary points , Ab initio calculations , hydrogen fluoride dimer , Density functional calculations , maximum hardness principle (MHP) , potential energy surface (PES)
Journal title :
Journal of Chemical Sciences
Journal title :
Journal of Chemical Sciences