Josep M Luis
Articles written in Journal of Chemical Sciences
Volume 117 Issue 5 September 2005 pp 549-554
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.
Volume 134, 2022
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode