M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases.

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ID: 101661
2020
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Abstract
We present tests of the recent M11plus exchange-correlation density functional for a large set of main-group and transition-metal-chemistry databases, none of which were used in the construction of any of the Minnesota functionals. M11plus is a range-separated-hybrid meta functional combining long-range nonlocal Hartree-Fock exchange with nonlocal rung-3.5 correlation. M11plus performs well for main-group thermochemistry, kinetics, and noncovalent interactions; it is numerically well behaved; it has computational cost ~1.2-1.5 that of M11 in realistic calculations; and it is particularly accurate for triplet excited states, which are a difficult challenge for density functional approximations. The results show that nonlocal rung-3.5 correlation is a broadly useful ingredient for improving the performance of density functional approximations.
Reference Key
janesko2020m11plusthe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Janesko, Benjamin G;Verma, Pragya;Scalmani, Giovanni;Frisch, Michael J;Truhlar, Donald G;
Journal The journal of physical chemistry letters
Year 2020
DOI
10.1021/acs.jpclett.0c00549
URL
Keywords
tddft generalized hartree-fock generalized kohn-sham natural transition orbitals relativistic methods two-component electronic structure method

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