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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

© Journal of Chemical Sciences, 2005, vol. 117, núm. 5, p. 549-554

Indian Academy of Sciences

Author: Torrent Sucarrat, Miquel
Duran i Portas, Miquel
Luis Luis, Josep Maria
Solà i Puig, Miquel
Date: 2005
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
Format: application/pdf
ISSN: 0974-3626 (versió paper)
0973-7103 (versió electrònica)
Document access: http://hdl.handle.net/10256/8384
Language: eng
Publisher: Indian Academy of Sciences
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1007/BF02708361
Articles publicats (D-Q)
Is part of: © Journal of Chemical Sciences, 2005, vol. 117, núm. 5, p. 549-554
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: DUGiDocs

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