Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
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https://figshare.com/articles/dataset/Reduced-Scaling_Double_Hybrid_Density_Functional_Theory_with_Rapid_Basis_Set_Convergence_through_Localized_Pair_Natural_Orbital_F12/21254017
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资源简介：
Following earlier
work [Mehta,
N.; Martin, J. M. L. J. Chem. Theory Comput.2022, 10.1021/acs.jctc.2c00426] that
showed how the slow basis set convergence of the double hybrid density
functional theory can be obviated by the use of F12 explicit correlation
in the GLPT2 step (second order Görling-Levy perturbation theory),
we demonstrate here for the very large and chemically diverse GMTKN55
benchmark suite that the CPU time scaling of this step can be reduced
(asymptotically linearized) using the localized pair natural orbital
(PNO-L) approximation at negligible cost in accuracy.
创建时间：
2022-09-30
