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Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

✍ Scribed by Jeng-Da Chai; Shan-Ping Mao

Book ID: 113555690
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 491 KB
Volume: 538
Category: Article
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2012.04.045

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We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results obtained for structural, thermodynamic, kinetic and spectroscopic (magnetic, inf