Ítem
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Torrent Sucarrat, Miquel
Duran i Portas, Miquel Luis Luis, Josep Maria Solà i Puig, Miquel |
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| 2005 | |
| 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 | |
| application/pdf | |
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0974-3626 (versió paper) 0973-7103 (versió electrònica) |
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| http://hdl.handle.net/10256/8384 | |
| eng | |
| Indian Academy of Sciences | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1007/BF02708361 Articles publicats (D-Q) |
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| © Journal of Chemical Sciences, 2005, vol. 117, núm. 5, p. 549-554 | |
| Tots els drets reservats | |
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Química quàntica
Quantum chemistry Molècules -- Propietats elèctriques Molecules -- Electric properties |
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| Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
