TY - JOUR
T1 - M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases
AU - Janesko, Benjamin G.
AU - Verma, Pragya
AU - Scalmani, Giovanni
AU - Frisch, Michael J.
AU - Truhlar, Donald G.
N1 - Funding Information:
This work was supported in part by the National Science Foundation under grant no. CHE-1746186.
Publisher Copyright:
© 2020 American Chemical Society.
PY - 2020/4/16
Y1 - 2020/4/16
N2 - 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.
AB - 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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U2 - 10.1021/acs.jpclett.0c00549
DO - 10.1021/acs.jpclett.0c00549
M3 - Article
C2 - 32208727
AN - SCOPUS:85083546420
SN - 1948-7185
VL - 11
SP - 3045
EP - 3050
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 8
ER -