TY - JOUR
T1 - Improving the accuracy of hybrid meta-GGA density functionals by range separation
AU - Peverati, Roberto
AU - Truhlar, Donald G.
N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2011/11/3
Y1 - 2011/11/3
N2 - The Minnesota family of exchange-correlation functionals, which consists of meta generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs, has been successful for density functional calculations of molecular structure, properties, and thermochemistry, kinetics, noncovalent interactions, and spectroscopy. Here, we generalize the functional form by using range-separated hybrid meta-GGA exchange. We optimize a functional, called M11, with the new form against a broad database of energetic chemical properties and compare its performance to that of several other functionals, including previous Minnesota functionals. We require the percentage of Hartree-Fock exchange to be 100 at large interelectronic distance, and we find an optimum percentage of 42.8 at short range. M11 has good across-the-board performance and the smallest mean unsigned error over the whole test set of 332 data; it has especially good performance for main-group atomization energies, proton affinities, electron affinities, alkyl bond dissociation energies, barrier heights, noncovalent interaction energies, and charge-transfer electronic excitation.
AB - The Minnesota family of exchange-correlation functionals, which consists of meta generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs, has been successful for density functional calculations of molecular structure, properties, and thermochemistry, kinetics, noncovalent interactions, and spectroscopy. Here, we generalize the functional form by using range-separated hybrid meta-GGA exchange. We optimize a functional, called M11, with the new form against a broad database of energetic chemical properties and compare its performance to that of several other functionals, including previous Minnesota functionals. We require the percentage of Hartree-Fock exchange to be 100 at large interelectronic distance, and we find an optimum percentage of 42.8 at short range. M11 has good across-the-board performance and the smallest mean unsigned error over the whole test set of 332 data; it has especially good performance for main-group atomization energies, proton affinities, electron affinities, alkyl bond dissociation energies, barrier heights, noncovalent interaction energies, and charge-transfer electronic excitation.
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U2 - 10.1021/jz201170d
DO - 10.1021/jz201170d
M3 - Article
AN - SCOPUS:80455174368
VL - 2
SP - 2810
EP - 2817
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 21
ER -