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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Published in | Journal of Chemical Sciences Vol. 117; no. 5; pp. 549 - 554 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Indian Academy of Sciences
01.09.2005
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Subjects | |
Online Access | Get full text |
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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 |
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ISSN: | 0253-4134 0974-3626 0973-7103 |
DOI: | 10.1007/BF02708361 |