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Further evidences of the quality of double-hybrid energy functionals for π-conjugated systems.
MedLine Citation:
PMID:  21702546     Owner:  NLM     Status:  Publisher    
Despite numerous interesting efforts along decades to improve the accuracy of density functionals with broad applicability, such as B3LYP, there are still large sets of molecular systems where improvements are badly needed. We select π-conjugated systems as an example of the latter due to the subtle interplay between some physical effects affecting possibly most of the calculations: self-interaction or delocalization error, medium-range correlation signatures, dispersive-like weak interactions, and static correlation effects. We further assess a recently proposed modification of the B2-PLYP double-hybrid functional, called B2π-PLYP, that is expected to yield substantial progress for this kind of systems. Generally speaking, when compared with other more popular and older density functionals, double hybrids behave particularly accurate for π-conjugated systems without suffering the large errors that are common in former yet conventional methods.
J C Sancho-García
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Publication Detail:
Journal Detail:
Title:  The Journal of chemical physics     Volume:  134     ISSN:  1089-7690     ISO Abbreviation:  -     Publication Date:  2011 Jun 
Date Detail:
Created Date:  2011-6-27     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  234102     Citation Subset:  -    
Departamento de Química Física, University of Alicante, E-03080 Alicante, Spain.
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