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 station...

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Bibliographic Details
Published inJournal of Chemical Sciences Vol. 117; no. 5; pp. 549 - 554
Main Authors Torrent-Sucarrat, Miquel, Duran, Miquel, Luis, Josep M., Solà, Miquel
Format Journal Article
LanguageEnglish
Published Indian Academy of Sciences 01.09.2005
Subjects
Electric properties
Molecules
Molècules
Propietats elèctriques
Quantum chemistry
Química quàntica
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Summary: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
ISSN:0253-4134
0974-3626
0973-7103
DOI:10.1007/BF02708361