Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12.
Mehta N, Martin JML.
Mehta N, et al.
J Phys Chem Lett. 2022 Oct 13;13(40):9332-9338. doi: 10.1021/acs.jpclett.2c02620. Epub 2022 Sep 30.
J Phys Chem Lett. 2022.
PMID: 36178852
Free PMC article.
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 GLP …
Following earlier work [Mehta, N.; Martin, J. M. L. J. Chem. Theory Comput.2022, 10.1021/acs.jctc.2c00426] that showed how the …