Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database
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DOI: 10.1021/acs.jctc.2c00426
Abstract: Double-hybrid density functional theory (DHDFT) offers a pathway to accuracy approaching composite wavefunction approaches such as G4 theory. However, the Görling–Levy second-order perturbation theory (GLPT2) term causes them to partially inherit the slow ∝L–3 (with… read more here.
Keywords: set convergence; basis; basis set; double hybrid ... See more keywords