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Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
Torrent Sucarrat, Miquel; Duran i Portas, Miquel; Luis Luis, Josep Maria; Solà i Puig, Miquel
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
2013-10-01
Química quàntica
Quantum chemistry
Molècules -- Propietats elèctriques
Molecules -- Electric properties
Tots els drets reservats
Article
info:eu-repo/semantics/publishedVersion
Indian Academy of Sciences
         

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