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• W2889650854 abstract "Significance Kohn–Sham density functional theory (KS-DFT) has been widely utilized for applications in chemistry, condensed-matter physics, and materials science, but the accuracy of KS-DFT depends on the approximations to the exchange–correlation functional, and thus functional development is very important. The M06 and M06-2X functionals, which are hybrid metafunctionals, have been widely used due to their broad applicability. In this study, we present a hybrid metafunctional called revM06 that has broader accuracy than either M06 or M06-2X. As a result, the revM06 functional is well suited for a broad range of applications on main-group chemistry, transition-metal chemistry, and molecular structure prediction. The reoptimization takes advantage of the better databases and of our recently developed strategy for obtaining smoother functionals." @default.
• W2889650854 created "2018-09-27" @default.
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• W2889650854 date "2018-09-20" @default.
• W2889650854 modified "2023-10-16" @default.
• W2889650854 title "Revised M06 density functional for main-group and transition-metal chemistry" @default.
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• W2889650854 doi "https://doi.org/10.1073/pnas.1810421115" @default.
• W2889650854 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6187147" @default.
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