Source:http://linkedlifedata.com/resource/pubmed/id/21766924
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
2
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| pubmed:dateCreated |
2011-7-19
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| pubmed:abstractText |
A new double hybrid functional is herein presented, in which the ratio of the Hartree-Fock, Kohn-Sham, and perturbation terms (MP2) is determined on the basis of physical considerations. This functional, denominated PBE0 Double Hybrid (PBE0-DH), contains a small MP2 contribution (12.5%) and it has been tested on a number of different molecular properties, including atomization energies, weak interactions, and reaction energies. From the obtained results, PBE0-DH seems to represent a significant improvement with respect to the parent PBE0 functional, a parameter-free hybrid. Overall its performances are comparable to the ones found using other parameterized double hybrids. From a more general point of view, our work points out that, already showed for classes of other functionals, reliable and general-purpose double hybrids can be obtained on purely theoretical bases, without the use of any empirical fitting.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Jul
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| pubmed:issn |
1089-7690
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
14
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| pubmed:volume |
135
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
024106
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| pubmed:year |
2011
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| pubmed:articleTitle |
Seeking for parameter-free double-hybrid functionals: the PBE0-DH model.
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| pubmed:affiliation |
Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, CNRS UMR-7575, Chimie ParisTech, 11 rue P. et M. Curie, F-75231 Paris Cedex 05, France.
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| pubmed:publicationType |
Journal Article
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