Статья

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

Benjamin G. JaneskoDepartment of Chemistry and Biochemistry, Texas Christian University, Fort Worth, Texas 76110, United StatesPragya VermaDepartment of Chemistry, Chemical Theory Center, Nanoporous Materials Genome Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United StatesGiovanni ScalmaniGaussian, Inc., Wallingford, Connecticut 06492, United StatesMichael J. FrischGaussian, Inc., Wallingford, Connecticut 06492, United StatesDonald G. TruhlarDepartment of Chemistry, Chemical Theory Center, Nanoporous Materials Genome Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

2020en

ABI

Аннотация

We present tests of the recent M11plus Minnesota density functional for a broad range of main-group and transition-metal chemistry databases, most of which were not used in 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 and especially well for radical species. It is numerically well behaved, it has a computational cost that is ∼1.2 to 1.5 times that of M11 in realistic calculations, and it is particularly accurate for triplet excited states, which is 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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Идентификаторы

DOI: 10.1021/acs.jpclett.0c00549

Цитирования и источники

Цитирований: 2Использованных источников: 0

Показатели — AkademScholar