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Updated 2021-03-03 19:32
Basis set
Papers
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2020 - Isr. J. Chem. - Jan M. L. Martin et.al. Empirical Double-Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT
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The basis set convergence of double hybrid functionals lie in between hybrid DFT and MP2
Jensen's basis sets (pc-n and aug-pc-n) are well suited to DFT but not for the MP2-like component of a double hybrid
def2 basis sets were developed with both HF/DFT and correlated WFT methods in mind.
Two approaches when parametrizing an empirical DFT functional: (1) to complete basis set limit; (2) to a basis set that is practically useful