Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 6, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3544215
Keywords
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Funding
- Agence Nationale de la Recherche [07-BLAN-0272]
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We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid approximations contain only one empirical parameter and use a density-scaled correlation energy functional. Neglecting density scaling leads to a one-parameter version of the standard double-hybrid approximations. We assess the performance of these double-hybrid schemes on representative test sets of atomization energies and reaction barrier heights, and we compare to other hybrid approximations, including range-separated hybrids. Our best one-parameter double-hybrid approximation, called 1DH-BLYP, roughly reproduces the two parameters of the standard B2-PLYP or B2GP-PLYP double-hybrid approximations, which shows that these methods are not only empirically close to an optimum for general chemical applications but are also theoretically supported. (C) 2011 American Institute of Physics. [doi:10.1063/1.3544215]
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