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

doi:10.1021/acs.jpclett.0c00549

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

J Phys Chem Lett. 2020 Apr 16;11(8):3045-3050. doi: 10.1021/acs.jpclett.0c00549. Epub 2020 Apr 3.

Authors

Benjamin G Janesko¹, Pragya Verma², Giovanni Scalmani³, Michael J Frisch³, Donald G Truhlar²

Affiliations

¹ Department of Chemistry and Biochemistry, Texas Christian University, Fort Worth, Texas 76110, United States.
² Department of Chemistry, Chemical Theory Center, Nanoporous Materials Genome Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
³ Gaussian, Inc., Wallingford, Connecticut 06492, United States.

PMID: 32208727
DOI: 10.1021/acs.jpclett.0c00549

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.