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.
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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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