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


Autoria(s): Torrent Sucarrat, Miquel; Duran i Portas, Miquel; Luis Luis, Josep Maria; Solà i Puig, Miquel
Data(s)

01/10/2013

Resumo

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

Identificador

http://hdl.handle.net/10256/8384

Idioma(s)

eng

Publicador

Indian Academy of Sciences

Direitos

Tots els drets reservats

Palavras-Chave #Química quàntica #Quantum chemistry #Molècules -- Propietats elèctriques #Molecules -- Electric properties
Tipo

info:eu-repo/semantics/article

info:eu-repo/semantics/publishedVersion