Ítem


Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

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

Indian Academy of Sciences

Autor: Torrent Sucarrat, Miquel
Duran i Portas, Miquel
Luis Luis, Josep Maria
Solà i Puig, Miquel
Resum: 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
Accés al document: http://hdl.handle.net/2072/218107
Llenguatge: eng
Editor: Indian Academy of Sciences
Drets: Tots els drets reservats
Matèria: Química quàntica
Quantum chemistry
Molècules -- Propietats elèctriques
Molecules -- Electric properties
Títol: Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

Matèries

Autors