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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

Author: Torrent Sucarrat, Miquel
Duran i Portas, Miquel
Luis Luis, Josep Maria
Solà i Puig, Miquel
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
Document access: http://hdl.handle.net/2072/218107
Language: eng
Publisher: Indian Academy of Sciences
Rights: Tots els drets reservats
Subject: Química quàntica
Quantum chemistry
Molècules -- Propietats elèctriques
Molecules -- Electric properties
Title: Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
Type: info:eu-repo/semantics/article
Repository: Recercat

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