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

Benjamin G. Janesko, Pragya Verma, Giovanni Scalmani, Michael J. Frisch, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)3045-3050
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume11
Issue number8
DOIs
StatePublished - Apr 16 2020

PubMed: MeSH publication types

  • Journal Article

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